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

C23H28N2O2 — CID 26742684

IUPAC(4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCOc1ccc(CN2CC[C@H]3CC(=O)N(c4ccccc4)CC[C@H]3C2)cc1
InChIInChI=1S/C23H28N2O2/c1-27-22-9-7-18(8-10-22)16-24-13-11-19-15-23(26)25(14-12-20(19)17-24)21-5-3-2-4-6-21/h2-10,19-20H,11-17H2,1H3/t19-,20-/m0/s1
InChIKeyOWBICFVPJZVFGB-PMACEKPBSA-N
MW364.49 g/mol
LogP3.96
Rot. Bonds4

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

(4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742684) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742684
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCOc1ccc(CN2CC[C@H]3CC(=O)N(c4ccccc4)CC[C@H]3C2)cc1
InChIInChI=1S/C23H28N2O2/c1-27-22-9-7-18(8-10-22)16-24-13-11-19-15-23(26)25(14-12-20(19)17-24)21-5-3-2-4-6-21/h2-10,19-20H,11-17H2,1H3/t19-,20-/m0/s1
InChIKeyOWBICFVPJZVFGB-PMACEKPBSA-N
XLogP3.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
(4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742689
(4R)-1-(4-methoxyphenyl)-4-phenylpiperidin-2-one
CID 122401830
2-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 129053759
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 124796345
(4aS,9aS)-2-(2-phenoxyacetyl)-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163175410
(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 170698594
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 142698472
2-(4-methoxyphenyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7546938
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
1-benzyl-6-(4-methoxyphenyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c]pyrimidine-2,7-dione
CID 102363804

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742684) is (4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is COc1ccc(CN2CC[C@H]3CC(=O)N(c4ccccc4)CC[C@H]3C2)cc1.
What is the InChIKey of (4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is OWBICFVPJZVFGB-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-27-22-9-7-18(8-10-22)16-24-13-11-19-15-23(26)25(14-12-20(19)17-24)21-5-3-2-4-6-21/h2-10,19-20H,11-17H2,1H3/t19-,20-/m0/s1.
What are the key properties of (4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 364.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).