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Molecule
8-Chloro-6,11-Dihydro-11-(1-Methyl-4-Piperidinyl)-5H-Benzo[5,6]Cyclohepta[1,2-B]Pyridin-11-Ol
CAS: 38089-93-9 · C20H23ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38089-93-9
- Molecular Formula
- C20H23ClN2O
- Molecular Mass
- 342.87 g/mol
Identifiers
CAS Registry Number
38089-93-9
SMILES
CN1CCC(C2(O)c3ccc(Cl)cc3CCc3cccnc32)CC1
InChI Key
HSLLZISLOQPUNP-UHFFFAOYSA-N
InChI
InChI=1S/C20H23ClN2O/c1-23-11-8-16(9-12-23)20(24)18-7-6-17(21)13-15(18)5-4-14-3-2-10-22-19(14)20/h2-3,6-7,10,13,16,24H,4-5,8-9,11-12H2,1H3
Names and Synonyms
- 8-Chloro-6,11-Dihydro-11-(1-Methyl-4-Piperidinyl)-5H-Benzo[5,6]Cyclohepta[1,2-B]Pyridin-11-Ol Synonym
- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol, 8-chloro-6,11-dihydro-11-(1-methyl-4-piperidinyl)- Synonym
- 8-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.87 g/mol | CAS Common Chemistry |
| 342.87000000000006 g/mol | RDKit | |
| 342.867 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C2C(=C1)CCC3=CC=CN=C3C2(O)C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23ClN2O/c1-23-11-8-16(9-12-23)20(24)18-7-6-17(21)13-15(18)5-4-14-3-2-10-22-19(14)20/h2-3,6-7,10,13,16,24H,4-5,8-9,11-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSLLZISLOQPUNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.36 Ų | RDKit |
| 35.6 Ų | chempirical lib | |
| LogP | 3.4113000000000024 | RDKit |
| 3.4113 | RDKit | |
| Molar Refractivity | 96.31680000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 342.14989103600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 342.87 g/mol. Edit any field — others recompute live.
