(3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one

C17H13ClFN3O4 — CID 99782808

IUPAC(3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@H]1c1ccccc1F
InChIInChI=1S/C17H13ClFN3O4/c18-13-6-5-10(22(25)26)9-12(13)17(24)21-8-7-20-16(23)15(21)11-3-1-2-4-14(11)19/h1-6,9,15H,7-8H2,(H,20,23)/t15-/m0/s1
InChIKeyARQCPVKSQVYVHM-HNNXBMFYSA-N
MW377.76 g/mol
LogP2.70
Rot. Bonds3

About (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one

(3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one (PubChem CID 99782808) has the molecular formula C17H13ClFN3O4 and a molecular weight of 377.76 g/mol. Its IUPAC name is (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
PubChem CID99782808
Molecular FormulaC17H13ClFN3O4
Molecular Weight377.76 g/mol
Exact Mass377.06
IUPAC Name(3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@H]1c1ccccc1F
InChIInChI=1S/C17H13ClFN3O4/c18-13-6-5-10(22(25)26)9-12(13)17(24)21-8-7-20-16(23)15(21)11-3-1-2-4-14(11)19/h1-6,9,15H,7-8H2,(H,20,23)/t15-/m0/s1
InChIKeyARQCPVKSQVYVHM-HNNXBMFYSA-N
XLogP2.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
CID 86788395
4-[2-(4-chlorophenyl)acetyl]-3-(2-fluorophenyl)piperazin-2-one
CID 110657002
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608251
4-(2-fluorobenzoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428490
(2-chloro-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 55429519
3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one
CID 63602604
4-(2-methylbenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657157
3-(2-chlorophenyl)-4-(pyridine-4-carbonyl)piperazin-2-one
CID 75503479
(2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 55331288
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
3-(2-chlorophenyl)-4-(furan-3-carbonyl)piperazin-2-one
CID 75520617
3-(2-chlorophenyl)-4-(thiophene-2-carbonyl)piperazin-2-one
CID 110657333

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one?
The IUPAC name of (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one (CID 99782808) is (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one?
The canonical SMILES for (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one is O=C1NCCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)[C@H]1c1ccccc1F.
What is the InChIKey of (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one?
The InChIKey is ARQCPVKSQVYVHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13ClFN3O4/c18-13-6-5-10(22(25)26)9-12(13)17(24)21-8-7-20-16(23)15(21)11-3-1-2-4-14(11)19/h1-6,9,15H,7-8H2,(H,20,23)/t15-/m0/s1.
What are the key properties of (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one?
(3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one has a molecular weight of 377.76 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one is sourced from PubChem (CID 99782808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).