4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

C20H18ClFN4O4 — CID 22829875

IUPAC4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c2ccc(F)cc2N1
InChIInChI=1S/C20H18ClFN4O4/c21-12-1-4-17(18(9-12)26(29)30)24-5-7-25(8-6-24)20(28)15-11-19(27)23-16-10-13(22)2-3-14(15)16/h1-4,9-10,15H,5-8,11H2,(H,23,27)
InChIKeyOIUITJRLDZSASP-UHFFFAOYSA-N
MW432.84 g/mol
LogP3.16
Rot. Bonds3

About 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 22829875) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID22829875
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC Name4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c2ccc(F)cc2N1
InChIInChI=1S/C20H18ClFN4O4/c21-12-1-4-17(18(9-12)26(29)30)24-5-7-25(8-6-24)20(28)15-11-19(27)23-16-10-13(22)2-3-14(15)16/h1-4,9-10,15H,5-8,11H2,(H,23,27)
InChIKeyOIUITJRLDZSASP-UHFFFAOYSA-N
XLogP3.16
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 87011022
7-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 78843557
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808762
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808527
7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 78870079
1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 25413876
7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 30495547
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
(4S)-6-fluoro-4-(4-pyridin-4-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 97130056
(4R)-4-[4-(2,5-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 25469157

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 22829875) is 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CC(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c2ccc(F)cc2N1.
What is the InChIKey of 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is OIUITJRLDZSASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c21-12-1-4-17(18(9-12)26(29)30)24-5-7-25(8-6-24)20(28)15-11-19(27)23-16-10-13(22)2-3-14(15)16/h1-4,9-10,15H,5-8,11H2,(H,23,27).
What are the key properties of 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 432.84 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 22829875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).