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

C24H30N2O2 — CID 163143178

IUPAC(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCOc1ccc(CN2CC[C@@H]3CN(Cc4ccccc4)CC[C@H]3CC2=O)cc1
InChIInChI=1S/C24H30N2O2/c1-28-23-9-7-20(8-10-23)17-26-14-12-22-18-25(13-11-21(22)15-24(26)27)16-19-5-3-2-4-6-19/h2-10,21-22H,11-18H2,1H3/t21-,22+/m0/s1
InChIKeyKNWWFUVFHPXNNR-FCHUYYIVSA-N
MW378.52 g/mol
LogP3.96
Rot. Bonds5

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

(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 163143178) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID163143178
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCOc1ccc(CN2CC[C@@H]3CN(Cc4ccccc4)CC[C@H]3CC2=O)cc1
InChIInChI=1S/C24H30N2O2/c1-28-23-9-7-20(8-10-23)17-26-14-12-22-18-25(13-11-21(22)15-24(26)27)16-19-5-3-2-4-6-19/h2-10,21-22H,11-18H2,1H3/t21-,22+/m0/s1
InChIKeyKNWWFUVFHPXNNR-FCHUYYIVSA-N
XLogP3.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
N-ethyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 74505894
2-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 129053759
(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
CID 10490446
7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 74505833
(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
(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 170698594
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
1-benzyl-3-(1-benzylpiperidin-4-yl)azetidin-2-one
CID 10382254
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (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) is (4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is COc1ccc(CN2CC[C@@H]3CN(Cc4ccccc4)CC[C@H]3CC2=O)cc1.
What is the InChIKey of (4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is KNWWFUVFHPXNNR-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-28-23-9-7-20(8-10-23)17-26-14-12-22-18-25(13-11-21(22)15-24(26)27)16-19-5-3-2-4-6-19/h2-10,21-22H,11-18H2,1H3/t21-,22+/m0/s1.
What are the key properties of (4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 378.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 163143178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).