(5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one

C18H18ClNO2 — CID 67831904

IUPAC(5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1Cl)CCN(C)C(=O)[C@H]2c1ccccc1
InChIInChI=1S/C18H18ClNO2/c1-20-9-8-13-10-15(19)16(22-2)11-14(13)17(18(20)21)12-6-4-3-5-7-12/h3-7,10-11,17H,8-9H2,1-2H3/t17-/m0/s1
InChIKeyTUDFODJZARGGIC-KRWDZBQOSA-N
MW315.80 g/mol
LogP3.49
Rot. Bonds2

About (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one

(5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 67831904) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name(5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID67831904
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1Cl)CCN(C)C(=O)[C@H]2c1ccccc1
InChIInChI=1S/C18H18ClNO2/c1-20-9-8-13-10-15(19)16(22-2)11-14(13)17(18(20)21)12-6-4-3-5-7-12/h3-7,10-11,17H,8-9H2,1-2H3/t17-/m0/s1
InChIKeyTUDFODJZARGGIC-KRWDZBQOSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one with MolForge

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Related Compounds

3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 122217133
(5R)-5-(4-methoxyphenyl)-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 124647171
(1R)-6-chloro-7-methoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 14198574
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 14547195
6-bromo-7-methoxy-2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 10042357
1-[1-(2-bromophenyl)cyclobutyl]-6-chloro-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 67821198
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698

Frequently Asked Questions

What is the IUPAC name of (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one (CID 67831904) is (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc2c(cc1Cl)CCN(C)C(=O)[C@H]2c1ccccc1.
What is the InChIKey of (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is TUDFODJZARGGIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-20-9-8-13-10-15(19)16(22-2)11-14(13)17(18(20)21)12-6-4-3-5-7-12/h3-7,10-11,17H,8-9H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one?
(5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 315.80 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 67831904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).