7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one

C16H12FN3O4 — CID 27190214

IUPAC7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cnc2cc(F)ccc2c1=O
InChIInChI=1S/C16H12FN3O4/c1-24-15-5-3-12(20(22)23)6-10(15)8-19-9-18-14-7-11(17)2-4-13(14)16(19)21/h2-7,9H,8H2,1H3
InChIKeyJODUOBCULHYMNY-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.50
Rot. Bonds4

About 7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one

7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one (PubChem CID 27190214) has the molecular formula C16H12FN3O4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one
PubChem CID27190214
Molecular FormulaC16H12FN3O4
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC Name7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cnc2cc(F)ccc2c1=O
InChIInChI=1S/C16H12FN3O4/c1-24-15-5-3-12(20(22)23)6-10(15)8-19-9-18-14-7-11(17)2-4-13(14)16(19)21/h2-7,9H,8H2,1H3
InChIKeyJODUOBCULHYMNY-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

3-(4-Methoxy-2-nitro-phenyl)-3H-quinazolin-4-one
CID 686133
3-[2-(2-nitrophenoxy)ethyl]-4(3H)-quinazolinone
CID 973524
3-[4-(2-fluorophenoxy)butyl]-4(3H)-quinazolinone
CID 2216097
3-{2-[2-(4-nitrophenoxy)ethoxy]ethyl}-4(3H)-quinazolinone
CID 2216364
N~1~-(2-methoxybenzyl)-N~3~-[(4-oxoquinazolin-3(4H)-yl)acetyl]-beta-alaninamide
CID 3245794
N-benzyl-2-nitro-N-(4-methoxyphenyl)benzamide
CID 1007248
3-[2-(2-Methylphenoxy)ethyl]-7-nitroquinazolin-4-one
CID 2083080
3-[4-(2,6-dimethylphenoxy)butyl]-4(3H)-quinazolinone
CID 2215934
N-[(2-Methoxyphenyl)methyl]-3-(4-oxo-3,4-dihydroquinazolin-3-YL)propanamide
CID 16031796
N-acetyl-N-[2-[3-(4-methoxyphenyl)-7-methyl-4-oxoquinazolin-2-yl]ethyl]acetamide
CID 122192937
5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one
CID 166635223
3-(4-Methoxy-benzyl)-2-methyl-6-nitro-3H-quinazolin-4-one
CID 1463482

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one?
The IUPAC name of 7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one (CID 27190214) is 7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one is COc1ccc([N+](=O)[O-])cc1Cn1cnc2cc(F)ccc2c1=O.
What is the InChIKey of 7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one?
The InChIKey is JODUOBCULHYMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4/c1-24-15-5-3-12(20(22)23)6-10(15)8-19-9-18-14-7-11(17)2-4-13(14)16(19)21/h2-7,9H,8H2,1H3.
What are the key properties of 7-fluoro-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one?
7-fluoro-3-[(2-methoxy-5-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-3-[(2-methoxy-5-nitrophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 27190214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).