N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide

C23H25ClN2O2 — CID 46231769

IUPACN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)C4CC4)c3CC[C@@H]21
InChIInChI=1S/C23H25ClN2O2/c1-26-10-9-14-11-18(24)21(27)12-17(14)22-16-3-2-4-19(15(16)7-8-20(22)26)25-23(28)13-5-6-13/h2-4,11-13,20,22,27H,5-10H2,1H3,(H,25,28)/t20-,22+/m0/s1
InChIKeyVQPCZLCMOKJHPB-RBBKRZOGSA-N
MW396.92 g/mol
LogP4.33
Rot. Bonds2

About N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide

N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide (PubChem CID 46231769) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide
PubChem CID46231769
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC NameN-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)C4CC4)c3CC[C@@H]21
InChIInChI=1S/C23H25ClN2O2/c1-26-10-9-14-11-18(24)21(27)12-17(14)22-16-3-2-4-19(15(16)7-8-20(22)26)25-23(28)13-5-6-13/h2-4,11-13,20,22,27H,5-10H2,1H3,(H,25,28)/t20-,22+/m0/s1
InChIKeyVQPCZLCMOKJHPB-RBBKRZOGSA-N
XLogP4.33
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]methanesulfonamide
CID 11235174
N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]ethanesulfonamide
CID 11452916
1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea
CID 46231709
(6aS,13bS)-11-chloro-4-[4-(dimethylamino)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46232067
1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-ethylurea
CID 11223303
N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]cyclopropanecarboxamide
CID 11315462
ethyl N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]carbamate
CID 11486421
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]pyrrolidin-2-one
CID 46231848
8-Chloro-3-[(E)-3-(4-dimethylamino-phenyl)-allyl]-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 10071501
8-Chloro-3-[2-(4-dimethylamino-phenyl)-ethyl]-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 10574176
1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea
CID 11306892

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide (CID 46231769) is N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)C4CC4)c3CC[C@@H]21.
What is the InChIKey of N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide?
The InChIKey is VQPCZLCMOKJHPB-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-26-10-9-14-11-18(24)21(27)12-17(14)22-16-3-2-4-19(15(16)7-8-20(22)26)25-23(28)13-5-6-13/h2-4,11-13,20,22,27H,5-10H2,1H3,(H,25,28)/t20-,22+/m0/s1.
What are the key properties of N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide?
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide has a molecular weight of 396.92 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 46231769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).