1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one

C25H21FN4O5 — CID 23543736

IUPAC1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H21FN4O5/c26-18-9-7-17(8-10-18)16-29-20-5-2-1-4-19(20)22(23(25(29)32)30(33)34)27-11-13-28(14-12-27)24(31)21-6-3-15-35-21/h1-10,15H,11-14,16H2
InChIKeyNZSMZXZKWURGDQ-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.65
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one

1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one (PubChem CID 23543736) has the molecular formula C25H21FN4O5 and a molecular weight of 476.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
PubChem CID23543736
Molecular FormulaC25H21FN4O5
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H21FN4O5/c26-18-9-7-17(8-10-18)16-29-20-5-2-1-4-19(20)22(23(25(29)32)30(33)34)27-11-13-28(14-12-27)24(31)21-6-3-15-35-21/h1-10,15H,11-14,16H2
InChIKeyNZSMZXZKWURGDQ-UHFFFAOYSA-N
XLogP3.65
TPSA101.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one (CID 23543736) is 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one is O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The InChIKey is NZSMZXZKWURGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O5/c26-18-9-7-17(8-10-18)16-29-20-5-2-1-4-19(20)22(23(25(29)32)30(33)34)27-11-13-28(14-12-27)24(31)21-6-3-15-35-21/h1-10,15H,11-14,16H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one has a molecular weight of 476.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one is sourced from PubChem (CID 23543736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).