(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

C21H28N4O3 — CID 162996892

IUPAC(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESO=C1C[C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2CCN1CCN1CCNC1=O
InChIInChI=1S/C21H28N4O3/c26-19-14-17-6-10-25(20(27)16-4-2-1-3-5-16)15-18(17)7-9-23(19)12-13-24-11-8-22-21(24)28/h1-5,17-18H,6-15H2,(H,22,28)/t17-,18+/m1/s1
InChIKeyCUGVITIZUYUXFL-MSOLQXFVSA-N
MW384.48 g/mol
LogP1.41
Rot. Bonds4

About (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 162996892) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID162996892
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESO=C1C[C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2CCN1CCN1CCNC1=O
InChIInChI=1S/C21H28N4O3/c26-19-14-17-6-10-25(20(27)16-4-2-1-3-5-16)15-18(17)7-9-23(19)12-13-24-11-8-22-21(24)28/h1-5,17-18H,6-15H2,(H,22,28)/t17-,18+/m1/s1
InChIKeyCUGVITIZUYUXFL-MSOLQXFVSA-N
XLogP1.41
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one with MolForge

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Related Compounds

7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 74505833
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
1-(3-oxo-3-phenylpropyl)imidazolidin-2-one
CID 11183562
2-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 74505858
2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid
CID 26742561
[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 19438912
1-(1-benzoylpiperidin-4-yl)-1,3-diazinan-2-one
CID 134793694
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 70057116
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 162996892) is (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is O=C1C[C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2CCN1CCN1CCNC1=O.
What is the InChIKey of (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is CUGVITIZUYUXFL-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N4O3/c26-19-14-17-6-10-25(20(27)16-4-2-1-3-5-16)15-18(17)7-9-23(19)12-13-24-11-8-22-21(24)28/h1-5,17-18H,6-15H2,(H,22,28)/t17-,18+/m1/s1.
What are the key properties of (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 384.48 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 162996892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).