1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one

C28H23N3O3 — CID 5030007

IUPAC1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C28H23N3O3/c32-28-25-18-24(31(33)34)16-17-26(25)29(19-21-10-4-1-5-11-21)27(23-14-8-3-9-15-23)30(28)20-22-12-6-2-7-13-22/h1-18,27H,19-20H2
InChIKeyMBZLENGRNLZSDV-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.96
Rot. Bonds6

About 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one

1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one (PubChem CID 5030007) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one.

Molecular Properties

Compound Name1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
PubChem CID5030007
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C28H23N3O3/c32-28-25-18-24(31(33)34)16-17-26(25)29(19-21-10-4-1-5-11-21)27(23-14-8-3-9-15-23)30(28)20-22-12-6-2-7-13-22/h1-18,27H,19-20H2
InChIKeyMBZLENGRNLZSDV-UHFFFAOYSA-N
XLogP5.96
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
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

(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one
CID 126147959
(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
CID 94854737
(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
CID 41200793
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one
CID 126122068
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 126154395
N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126134482
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 126128838
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126120720
(2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126118008
(2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126117153
tert-butyl (2R,3S)-1-benzyl-3-methyl-6-nitro-4-oxo-2-phenyl-2H-quinoline-3-carboxylate
CID 71653358
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one?
The IUPAC name of 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one (CID 5030007) is 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one.
What is the SMILES notation for 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one?
The canonical SMILES for 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one is O=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)C(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one?
The InChIKey is MBZLENGRNLZSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c32-28-25-18-24(31(33)34)16-17-26(25)29(19-21-10-4-1-5-11-21)27(23-14-8-3-9-15-23)30(28)20-22-12-6-2-7-13-22/h1-18,27H,19-20H2.
What are the key properties of 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one?
1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one has a molecular weight of 449.51 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one is sourced from PubChem (CID 5030007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).