3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one

C18H13ClFN3O4 — CID 142332165

IUPAC3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one
SMILESCC(=O)c1c(NCc2ccc(F)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C18H13ClFN3O4/c1-9(24)15-17(25)13-6-12(23(26)27)7-14(19)16(13)22-18(15)21-8-10-2-4-11(20)5-3-10/h2-7H,8H2,1H3,(H2,21,22,25)
InChIKeyDGZLVACKHBYSNW-UHFFFAOYSA-N
MW389.77 g/mol
LogP4.04
Rot. Bonds5

About 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one

3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one (PubChem CID 142332165) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one
PubChem CID142332165
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC Name3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one
SMILESCC(=O)c1c(NCc2ccc(F)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C18H13ClFN3O4/c1-9(24)15-17(25)13-6-12(23(26)27)7-14(19)16(13)22-18(15)21-8-10-2-4-11(20)5-3-10/h2-7H,8H2,1H3,(H2,21,22,25)
InChIKeyDGZLVACKHBYSNW-UHFFFAOYSA-N
XLogP4.04
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 54.04
H-Bond Donors ≤ 52
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

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CID 82890271
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]aniline
CID 83078219
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
1-(2-chloro-4-nitrophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17297756
7-chloro-2-methyl-3-methylsulfanyl-5-nitro-1H-indole
CID 134996272
N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874829
2-chloro-N-[2-[[4-[(4-fluorophenyl)methylamino]-6-(prop-2-ynylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-nitrobenzamide
CID 71584376
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
1-chloro-3-nitro-9H-carbazole
CID 155673987
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one (CID 142332165) is 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one is CC(=O)c1c(NCc2ccc(F)cc2)[nH]c2c(Cl)cc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one?
The InChIKey is DGZLVACKHBYSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c1-9(24)15-17(25)13-6-12(23(26)27)7-14(19)16(13)22-18(15)21-8-10-2-4-11(20)5-3-10/h2-7H,8H2,1H3,(H2,21,22,25).
What are the key properties of 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one?
3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one has a molecular weight of 389.77 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-chloro-2-[(4-fluorophenyl)methylamino]-6-nitro-1H-quinolin-4-one is sourced from PubChem (CID 142332165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).