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Molecule
Dutasteride
CAS: 164656-23-9 · C27H30F6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 164656-23-9
- Molecular Formula
- C27H30F6N2O2
- Molecular Mass
- 528.54 g/mol
Identifiers
CAS Registry Number
164656-23-9
SMILES
C[C@]12C=CC(O)=N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(O)=Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12
InChI Key
JWJOTENAMICLJG-QWBYCMEYSA-N
InChI
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1
Names and Synonyms
- Dutasteride Common Name
- 1H-Indeno[5,4-f]quinoline-7-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- Synonym
- 4-Azaandrost-1-ene-17-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-, (5α,17β)- Synonym
- (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2,5-Bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxamide Synonym
- GG 745 Synonym
- Dutasteride Synonym
- GI 198745 Synonym
- Avodart Synonym
- Veltride Synonym
- Avolve Synonym
- (5α,17β)-N-[(2,5-Bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5-androst-1-ene-17-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.54 g/mol | CAS Common Chemistry |
| 528.537 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C)C(N1)CCC3C2CCC4(C)C(C(=O)NC5=CC(=CC=C5C(F)(F)F)C(F)(F)F)CCC34 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JWJOTENAMICLJG-QWBYCMEYSA-N | CAS Common Chemistry |
| Melting Point | 254-258 °C | CAS Common Chemistry |
| Name | Dutasteride | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 8.065900000000006 | RDKit |
| 8.0659 | RDKit | |
| 7.96 | chempirical lib | |
| Molar Refractivity | 127.03760000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6296 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 528.22114752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 528.54 g/mol. Edit any field — others recompute live.
