3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one

C18H16FN3O3 — CID 1174029

IUPAC3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C18H16FN3O3/c1-2-4-17-20-16-8-7-14(22(24)25)10-15(16)18(23)21(17)11-12-5-3-6-13(19)9-12/h3,5-10H,2,4,11H2,1H3
InChIKeyILFKCXRFYNHAGB-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.44
Rot. Bonds5

About 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one

3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one (PubChem CID 1174029) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one
PubChem CID1174029
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C18H16FN3O3/c1-2-4-17-20-16-8-7-14(22(24)25)10-15(16)18(23)21(17)11-12-5-3-6-13(19)9-12/h3,5-10H,2,4,11H2,1H3
InChIKeyILFKCXRFYNHAGB-UHFFFAOYSA-N
XLogP3.44
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
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

3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one
CID 3188248
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 3197707
2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131718095
N-ethyl-N-[(3-fluorophenyl)methyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51215358
3-(3-ethyl-6-methyl-4-oxoquinazolin-2-yl)-N-[(3-fluorophenyl)methyl]propanamide
CID 53159187
2-butyl-5-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 3212391
3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
CID 1174088
9-benzyl-3,6-dinitrocarbazole
CID 5059102
methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate
CID 102125042
3-[[3-(aminomethyl)phenyl]methyl]-6-chloro-2-(2-phenylethyl)quinazolin-4-one
CID 22484670

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one (CID 1174029) is 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one is CCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one?
The InChIKey is ILFKCXRFYNHAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-2-4-17-20-16-8-7-14(22(24)25)10-15(16)18(23)21(17)11-12-5-3-6-13(19)9-12/h3,5-10H,2,4,11H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one?
3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one has a molecular weight of 341.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one is sourced from PubChem (CID 1174029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).