4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide

C16H11FN4O4 — CID 27728421

IUPAC4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(Cn2cnc3cc(F)ccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O4/c17-11-3-4-12-13(6-11)19-8-20(16(12)23)7-10-2-1-9(15(18)22)5-14(10)21(24)25/h1-6,8H,7H2,(H2,18,22)
InChIKeyMRKZFQGMWMRXOQ-UHFFFAOYSA-N
MW342.29 g/mol
LogP1.59
Rot. Bonds4

About 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide

4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide (PubChem CID 27728421) has the molecular formula C16H11FN4O4 and a molecular weight of 342.29 g/mol. Its IUPAC name is 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide
PubChem CID27728421
Molecular FormulaC16H11FN4O4
Molecular Weight342.29 g/mol
Exact Mass342.08
IUPAC Name4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(Cn2cnc3cc(F)ccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O4/c17-11-3-4-12-13(6-11)19-8-20(16(12)23)7-10-2-1-9(15(18)22)5-14(10)21(24)25/h1-6,8H,7H2,(H2,18,22)
InChIKeyMRKZFQGMWMRXOQ-UHFFFAOYSA-N
XLogP1.59
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide
CID 56790085
3-[(2,3-difluorophenyl)methyl]-7-fluoroquinazolin-4-one
CID 24524274
7-fluoro-3-[[3-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]phenyl]methyl]quinazolin-4-one
CID 27076082
3-benzyl-7-fluoroquinazolin-4-one
CID 17474862
3-(7-fluoro-4-oxoquinazolin-3-yl)propanoic acid
CID 112707958
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-ethyl-3-nitrobenzamide
CID 57169483
7-fluoro-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 40743657
5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one
CID 114582530
3-(2-bromoethyl)-7-fluoroquinazolin-4-one
CID 122191245
4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
CID 62053947
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-fluoroquinazolin-4-one
CID 40743908

Frequently Asked Questions

What is the IUPAC name of 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide (CID 27728421) is 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide is NC(=O)c1ccc(Cn2cnc3cc(F)ccc3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is MRKZFQGMWMRXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O4/c17-11-3-4-12-13(6-11)19-8-20(16(12)23)7-10-2-1-9(15(18)22)5-14(10)21(24)25/h1-6,8H,7H2,(H2,18,22).
What are the key properties of 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide?
4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 342.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 27728421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).