11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide

C28H29ClN2O2 — CID 11155428

IUPAC11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cccc(C(=O)NCCc4ccccc4)c3CCC21
InChIInChI=1S/C28H29ClN2O2/c1-31-15-13-19-16-24(29)26(32)17-23(19)27-21-8-5-9-22(20(21)10-11-25(27)31)28(33)30-14-12-18-6-3-2-4-7-18/h2-9,16-17,25,27,32H,10-15H2,1H3,(H,30,33)
InChIKeyFOQFUZYNHKXHQD-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.95
Rot. Bonds4

About 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide

11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide (PubChem CID 11155428) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide.

Molecular Properties

Compound Name11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
PubChem CID11155428
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Name11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cccc(C(=O)NCCc4ccccc4)c3CCC21
InChIInChI=1S/C28H29ClN2O2/c1-31-15-13-19-16-24(29)26(32)17-23(19)27-21-8-5-9-22(20(21)10-11-25(27)31)28(33)30-14-12-18-6-3-2-4-7-18/h2-9,16-17,25,27,32H,10-15H2,1H3,(H,30,33)
InChIKeyFOQFUZYNHKXHQD-UHFFFAOYSA-N
XLogP4.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aS,13bS)-11-chloro-12-hydroxy-N,N,7-trimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 11211315
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
CID 71026295
4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 11477715
(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 143031206
1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea
CID 11466490
prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate
CID 143031216
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide
CID 11340741
ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen
CID 143031149
3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile
CID 46231994
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
bis((6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol);acetaldehyde;2-methyl-1,3-benzothiazole
CID 159472445
(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
CID 67852310

Frequently Asked Questions

What is the IUPAC name of 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide?
The IUPAC name of 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide (CID 11155428) is 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide.
What is the SMILES notation for 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide?
The canonical SMILES for 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide is CN1CCc2cc(Cl)c(O)cc2C2c3cccc(C(=O)NCCc4ccccc4)c3CCC21.
What is the InChIKey of 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide?
The InChIKey is FOQFUZYNHKXHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c1-31-15-13-19-16-24(29)26(32)17-23(19)27-21-8-5-9-22(20(21)10-11-25(27)31)28(33)30-14-12-18-6-3-2-4-7-18/h2-9,16-17,25,27,32H,10-15H2,1H3,(H,30,33).
What are the key properties of 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide?
11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide has a molecular weight of 461.01 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide is sourced from PubChem (CID 11155428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).