(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one

C21H16FN3O3 — CID 41064113

IUPAC(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16FN3O3/c22-16-10-8-14(9-11-16)13-24-20(15-4-3-5-17(12-15)25(27)28)23-19-7-2-1-6-18(19)21(24)26/h1-12,20,23H,13H2/t20-/m1/s1
InChIKeySNURTYIDUMHJSY-HXUWFJFHSA-N
MW377.38 g/mol
LogP4.50
Rot. Bonds4

About (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one

(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 41064113) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID41064113
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H16FN3O3/c22-16-10-8-14(9-11-16)13-24-20(15-4-3-5-17(12-15)25(27)28)23-19-7-2-1-6-18(19)21(24)26/h1-12,20,23H,13H2/t20-/m1/s1
InChIKeySNURTYIDUMHJSY-HXUWFJFHSA-N
XLogP4.50
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4789027
3-(4-fluorophenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2857755
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
3-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 73334573
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 9011805
(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011931
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542
(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1104815
3-benzyl-2-(3-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779605
(2R)-3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1249461

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 41064113) is (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2cccc([N+](=O)[O-])c2)N1Cc1ccc(F)cc1.
What is the InChIKey of (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is SNURTYIDUMHJSY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H16FN3O3/c22-16-10-8-14(9-11-16)13-24-20(15-4-3-5-17(12-15)25(27)28)23-19-7-2-1-6-18(19)21(24)26/h1-12,20,23H,13H2/t20-/m1/s1.
What are the key properties of (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 377.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41064113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).