(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one

C23H32ClFN4O2 — CID 42118664

IUPAC(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(F)cc2Cl)[C@H]1CC(=O)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C23H32ClFN4O2/c24-20-14-18(25)7-6-17(20)16-29-11-8-26-23(31)21(29)15-22(30)28-10-3-9-27(12-13-28)19-4-1-2-5-19/h6-7,14,19,21H,1-5,8-13,15-16H2,(H,26,31)/t21-/m0/s1
InChIKeyCJRGWROSBKEHCC-NRFANRHFSA-N
MW450.99 g/mol
LogP2.65
Rot. Bonds5

About (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one

(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one (PubChem CID 42118664) has the molecular formula C23H32ClFN4O2 and a molecular weight of 450.99 g/mol. Its IUPAC name is (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
PubChem CID42118664
Molecular FormulaC23H32ClFN4O2
Molecular Weight450.99 g/mol
Exact Mass450.22
IUPAC Name(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(F)cc2Cl)[C@H]1CC(=O)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C23H32ClFN4O2/c24-20-14-18(25)7-6-17(20)16-29-11-8-26-23(31)21(29)15-22(30)28-10-3-9-27(12-13-28)19-4-1-2-5-19/h6-7,14,19,21H,1-5,8-13,15-16H2,(H,26,31)/t21-/m0/s1
InChIKeyCJRGWROSBKEHCC-NRFANRHFSA-N
XLogP2.65
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
CID 25377635
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 25483707
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
CID 45201011
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475
4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 56911735
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
CID 42509865
(3R)-4-[(2,3-difluorophenyl)methyl]-3-[2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42210083
(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 25277529
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 45222650
1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 99819047
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45169642
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
CID 28953869

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one (CID 42118664) is (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one is O=C1NCCN(Cc2ccc(F)cc2Cl)[C@H]1CC(=O)N1CCCN(C2CCCC2)CC1.
What is the InChIKey of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one?
The InChIKey is CJRGWROSBKEHCC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H32ClFN4O2/c24-20-14-18(25)7-6-17(20)16-29-11-8-26-23(31)21(29)15-22(30)28-10-3-9-27(12-13-28)19-4-1-2-5-19/h6-7,14,19,21H,1-5,8-13,15-16H2,(H,26,31)/t21-/m0/s1.
What are the key properties of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one?
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one has a molecular weight of 450.99 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 42118664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).