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

C23H25ClN2O2 — CID 46231848

IUPAC1-[(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
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N4CCCC4=O)c3CC[C@@H]21
InChIInChI=1S/C23H25ClN2O2/c1-25-11-9-14-12-18(24)21(27)13-17(14)23-16-4-2-5-19(15(16)7-8-20(23)25)26-10-3-6-22(26)28/h2,4-5,12-13,20,23,27H,3,6-11H2,1H3/t20-,23+/m0/s1
InChIKeyXVAIBFITQWHLML-NZQKXSOJSA-N
MW396.92 g/mol
LogP4.11
Rot. Bonds1

About 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

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 (PubChem CID 46231848) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID46231848
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name1-[(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
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N4CCCC4=O)c3CC[C@@H]21
InChIInChI=1S/C23H25ClN2O2/c1-25-11-9-14-12-18(24)21(27)13-17(14)23-16-4-2-5-19(15(16)7-8-20(23)25)26-10-3-6-22(26)28/h2,4-5,12-13,20,23,27H,3,6-11H2,1H3/t20-,23+/m0/s1
InChIKeyXVAIBFITQWHLML-NZQKXSOJSA-N
XLogP4.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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
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
(6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231768
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
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methanesulfonamide
CID 46231770
1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-ethylurea
CID 46231772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N4CCCC4=O)c3CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is XVAIBFITQWHLML-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-25-11-9-14-12-18(24)21(27)13-17(14)23-16-4-2-5-19(15(16)7-8-20(23)25)26-10-3-6-22(26)28/h2,4-5,12-13,20,23,27H,3,6-11H2,1H3/t20-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.92 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46231848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).