3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one

C17H12FN3O5 — CID 7265492

IUPAC3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESCOc1ccc(F)cc1C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C17H12FN3O5/c1-26-16-5-2-10(18)6-13(16)15(22)8-20-9-19-14-4-3-11(21(24)25)7-12(14)17(20)23/h2-7,9H,8H2,1H3
InChIKeyPSNGCIBVECEHJE-UHFFFAOYSA-N
MW357.30 g/mol
LogP2.34
Rot. Bonds5

About 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one

3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one (PubChem CID 7265492) has the molecular formula C17H12FN3O5 and a molecular weight of 357.30 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
PubChem CID7265492
Molecular FormulaC17H12FN3O5
Molecular Weight357.30 g/mol
Exact Mass357.08
IUPAC Name3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESCOc1ccc(F)cc1C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C17H12FN3O5/c1-26-16-5-2-10(18)6-13(16)15(22)8-20-9-19-14-4-3-11(21(24)25)7-12(14)17(20)23/h2-7,9H,8H2,1H3
InChIKeyPSNGCIBVECEHJE-UHFFFAOYSA-N
XLogP2.34
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one (CID 7265492) is 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one is COc1ccc(F)cc1C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one?
The InChIKey is PSNGCIBVECEHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O5/c1-26-16-5-2-10(18)6-13(16)15(22)8-20-9-19-14-4-3-11(21(24)25)7-12(14)17(20)23/h2-7,9H,8H2,1H3.
What are the key properties of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one?
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one has a molecular weight of 357.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 7265492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).