(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C20H27N3O2 — CID 95990981

IUPAC(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C(C1CC1)N1CCCN([C@H]2CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C20H27N3O2/c24-19(17-7-8-17)22-11-4-10-21(13-14-22)18-9-12-23(20(18)25)15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t18-/m0/s1
InChIKeyNUDPBKYPDCCOFL-SFHVURJKSA-N
MW341.45 g/mol
LogP1.73
Rot. Bonds4

About (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 95990981) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID95990981
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C(C1CC1)N1CCCN([C@H]2CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C20H27N3O2/c24-19(17-7-8-17)22-11-4-10-21(13-14-22)18-9-12-23(20(18)25)15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t18-/m0/s1
InChIKeyNUDPBKYPDCCOFL-SFHVURJKSA-N
XLogP1.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112755
1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054822
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-(2-methoxyethyl)-3-[4-(4-phenylbutanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 71687199
1-benzyl-3-[4-[2-(triazol-1-yl)acetyl]piperazin-1-yl]piperidin-2-one
CID 75475147
1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one
CID 119033850
1-(cyclopropylmethyl)-3-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054763
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
(3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one
CID 100680036

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 95990981) is (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is O=C(C1CC1)N1CCCN([C@H]2CCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is NUDPBKYPDCCOFL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-19(17-7-8-17)22-11-4-10-21(13-14-22)18-9-12-23(20(18)25)15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 341.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 95990981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).