N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

C20H29FN4O2 — CID 98771605

IUPACN-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)N[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H29FN4O2/c1-23-8-2-9-24(12-11-23)15-19(26)22-18-13-20(27)25(14-18)10-7-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeySIKSIBZJKXZDHK-SFHVURJKSA-N
MW376.48 g/mol
LogP0.72
Rot. Bonds6

About N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (PubChem CID 98771605) has the molecular formula C20H29FN4O2 and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
PubChem CID98771605
Molecular FormulaC20H29FN4O2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC NameN-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)N[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H29FN4O2/c1-23-8-2-9-24(12-11-23)15-19(26)22-18-13-20(27)25(14-18)10-7-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeySIKSIBZJKXZDHK-SFHVURJKSA-N
XLogP0.72
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-piperidin-1-ylacetamide
CID 25449003
2-(4-ethylphenyl)-N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 95723598
2-acetamido-N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 26334712
N-[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 45181468
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-phenoxyacetamide
CID 26397202
(4S)-4-[(1-ethylpiperidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 25292865
1-N'-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
CID 42212899
3-acetyl-N-[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 56911030
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 95730020
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 95730019
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-hydroxybenzamide
CID 95720923
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methoxybenzamide
CID 42345548

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (CID 98771605) is N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is CN1CCCN(CC(=O)N[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)CC1.
What is the InChIKey of N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is SIKSIBZJKXZDHK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29FN4O2/c1-23-8-2-9-24(12-11-23)15-19(26)22-18-13-20(27)25(14-18)10-7-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,26)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 376.48 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 98771605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).