7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one

C16H12FN3O4 — CID 166385923

IUPAC7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one
SMILESCOc1cc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc2cc1F
InChIInChI=1S/C16H12FN3O4/c1-24-15-6-12-14(7-13(15)17)18-9-19(16(12)21)8-10-3-2-4-11(5-10)20(22)23/h2-7,9H,8H2,1H3
InChIKeyWVSKRCOQSWAGGL-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.50
Rot. Bonds4

About 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one

7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one (PubChem CID 166385923) has the molecular formula C16H12FN3O4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one
PubChem CID166385923
Molecular FormulaC16H12FN3O4
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC Name7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one
SMILESCOc1cc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc2cc1F
InChIInChI=1S/C16H12FN3O4/c1-24-15-6-12-14(7-13(15)17)18-9-19(16(12)21)8-10-3-2-4-11(5-10)20(22)23/h2-7,9H,8H2,1H3
InChIKeyWVSKRCOQSWAGGL-UHFFFAOYSA-N
XLogP2.50
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

7-fluoro-3-[(3-fluoro-4-methoxyphenyl)methyl]quinazolin-4-one
CID 18099398
3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one
CID 55733371
5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one
CID 114583616
methyl 2-[(7-fluoro-6-methoxy-4-oxoquinazolin-3-yl)methyl]benzoate
CID 166385921
1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 40508023
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzoate
CID 7749360
7-fluoro-3-[[3-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]phenyl]methyl]quinazolin-4-one
CID 27076082
1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243663
5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 91623257
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 118722441
3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853027
N-[(3-methoxyphenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602329

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one?
The IUPAC name of 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one (CID 166385923) is 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one is COc1cc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc2cc1F.
What is the InChIKey of 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one?
The InChIKey is WVSKRCOQSWAGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4/c1-24-15-6-12-14(7-13(15)17)18-9-19(16(12)21)8-10-3-2-4-11(5-10)20(22)23/h2-7,9H,8H2,1H3.
What are the key properties of 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one?
7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one has a molecular weight of 329.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 166385923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).