(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one

C19H25ClFN3O2 — CID 25377635

IUPAC(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(F)cc2Cl)[C@@H]1CC(=O)N1CCCCCC1
InChIInChI=1S/C19H25ClFN3O2/c20-16-11-15(21)6-5-14(16)13-24-10-7-22-19(26)17(24)12-18(25)23-8-3-1-2-4-9-23/h5-6,11,17H,1-4,7-10,12-13H2,(H,22,26)/t17-/m1/s1
InChIKeyZMQYUZWHZFHPPV-QGZVFWFLSA-N
MW381.88 g/mol
LogP2.57
Rot. Bonds4

About (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one

(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one (PubChem CID 25377635) has the molecular formula C19H25ClFN3O2 and a molecular weight of 381.88 g/mol. Its IUPAC name is (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
PubChem CID25377635
Molecular FormulaC19H25ClFN3O2
Molecular Weight381.88 g/mol
Exact Mass381.16
IUPAC Name(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(F)cc2Cl)[C@@H]1CC(=O)N1CCCCCC1
InChIInChI=1S/C19H25ClFN3O2/c20-16-11-15(21)6-5-14(16)13-24-10-7-22-19(26)17(24)12-18(25)23-8-3-1-2-4-9-23/h5-6,11,17H,1-4,7-10,12-13H2,(H,22,26)/t17-/m1/s1
InChIKeyZMQYUZWHZFHPPV-QGZVFWFLSA-N
XLogP2.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 25483707
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
CID 42118664
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
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
(3S)-4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95726510
4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 56911735
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 45222650
(3R)-4-(naphthalen-1-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95708042
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 (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one (CID 25377635) is (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one is O=C1NCCN(Cc2ccc(F)cc2Cl)[C@@H]1CC(=O)N1CCCCCC1.
What is the InChIKey of (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one?
The InChIKey is ZMQYUZWHZFHPPV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25ClFN3O2/c20-16-11-15(21)6-5-14(16)13-24-10-7-22-19(26)17(24)12-18(25)23-8-3-1-2-4-9-23/h5-6,11,17H,1-4,7-10,12-13H2,(H,22,26)/t17-/m1/s1.
What are the key properties of (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one?
(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one has a molecular weight of 381.88 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 25377635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).