(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

C19H28N2O3 — CID 110123078

IUPAC(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOc1ccc(CN2CC[C@@H]3[C@@H](CCCC(=O)N3C)C2)c(OC)c1
InChIInChI=1S/C19H28N2O3/c1-20-17-9-10-21(12-14(17)5-4-6-19(20)22)13-15-7-8-16(23-2)11-18(15)24-3/h7-8,11,14,17H,4-6,9-10,12-13H2,1-3H3/t14-,17+/m0/s1
InChIKeyLFRWHAPYEUVUDK-WMLDXEAASA-N
MW332.44 g/mol
LogP2.54
Rot. Bonds4

About (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 110123078) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID110123078
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOc1ccc(CN2CC[C@@H]3[C@@H](CCCC(=O)N3C)C2)c(OC)c1
InChIInChI=1S/C19H28N2O3/c1-20-17-9-10-21(12-14(17)5-4-6-19(20)22)13-15-7-8-16(23-2)11-18(15)24-3/h7-8,11,14,17H,4-6,9-10,12-13H2,1-3H3/t14-,17+/m0/s1
InChIKeyLFRWHAPYEUVUDK-WMLDXEAASA-N
XLogP2.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one with MolForge

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Related Compounds

(4aS,8aR)-6-[(2,4-dimethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133130200
(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902771
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
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1-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 75493797
1-[(2,4-dimethoxyphenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63362955
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpiperidin-4-amine
CID 81457163
N-[[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 63363167
(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 155987332
(4aR,8aS)-1-(2-methoxyethyl)-6-[(2-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275442
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
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1-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylcyclohexyl)piperazine
CID 23791064
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 110123078) is (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is COc1ccc(CN2CC[C@@H]3[C@@H](CCCC(=O)N3C)C2)c(OC)c1.
What is the InChIKey of (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is LFRWHAPYEUVUDK-WMLDXEAASA-N. The full InChI is InChI=1S/C19H28N2O3/c1-20-17-9-10-21(12-14(17)5-4-6-19(20)22)13-15-7-8-16(23-2)11-18(15)24-3/h7-8,11,14,17H,4-6,9-10,12-13H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 332.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 110123078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).