(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one

C18H25N3O2 — CID 94092803

IUPAC(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one
SMILESCN1C[C@@H](C(=O)N2CCCN(Cc3ccccc3)CC2)CC1=O
InChIInChI=1S/C18H25N3O2/c1-19-14-16(12-17(19)22)18(23)21-9-5-8-20(10-11-21)13-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3/t16-/m0/s1
InChIKeyXKCBZCDXVZYEFW-INIZCTEOSA-N
MW315.42 g/mol
LogP1.20
Rot. Bonds3

About (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one

(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one (PubChem CID 94092803) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one
PubChem CID94092803
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one
SMILESCN1C[C@@H](C(=O)N2CCCN(Cc3ccccc3)CC2)CC1=O
InChIInChI=1S/C18H25N3O2/c1-19-14-16(12-17(19)22)18(23)21-9-5-8-20(10-11-21)13-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3/t16-/m0/s1
InChIKeyXKCBZCDXVZYEFW-INIZCTEOSA-N
XLogP1.20
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1-methyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94092841
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
(4R)-4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 35697880
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
4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
CID 43057140
(3S)-N-[(3R)-1-benzylpiperidin-3-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95136177
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
2-[4-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]acetic acid
CID 43521272
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one (CID 94092803) is (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one is CN1C[C@@H](C(=O)N2CCCN(Cc3ccccc3)CC2)CC1=O.
What is the InChIKey of (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one?
The InChIKey is XKCBZCDXVZYEFW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-19-14-16(12-17(19)22)18(23)21-9-5-8-20(10-11-21)13-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one?
(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one has a molecular weight of 315.42 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 94092803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).