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Molecule
Icotinib
CAS: 610798-31-7 · C22H21N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 610798-31-7
- Molecular Formula
- C22H21N3O4
- Molecular Mass
- 391.43 g/mol
Identifiers
CAS Registry Number
610798-31-7
SMILES
C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChI Key
QQLKULDARVNMAL-UHFFFAOYSA-N
InChI
InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
Names and Synonyms
- Icotinib Common Name
- [1,4,7,10]Tetraoxacyclododecino[2,3-g]quinazolin-4-amine, N-(3-ethynylphenyl)-7,8,10,11,13,14-hexahydro- Synonym
- N-(3-Ethynylphenyl)-7,8,10,11,13,14-hexahydro[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4-amine Synonym
- Icotinib Synonym
- BPI 2009H Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.43 g/mol | CAS Common Chemistry |
| 391.4270000000003 g/mol | RDKit | |
| 391.427 g/mol | RDKit | |
| Canonical SMILES | C#CC1=CC=CC(=C1)NC=2N=CN=C3C=C4OCCOCCOCCOC4=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=QQLKULDARVNMAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Icotinib | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.73000000000002 Ų | RDKit |
| 74.73 Ų | RDKit | |
| 73.67 Ų | chempirical lib | |
| LogP | 3.1591000000000014 | RDKit |
| 3.1591 | RDKit | |
| Molar Refractivity | 109.82570000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 391.15320615199994 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 |
|---|
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 = 391.43 g/mol. Edit any field — others recompute live.
