(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one

C28H22FN3O3 — CID 41200793

IUPAC(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@@H](c2ccccc2F)N1Cc1ccccc1
InChIInChI=1S/C28H22FN3O3/c29-25-14-8-7-13-23(25)27-30(18-20-9-3-1-4-10-20)26-16-15-22(32(34)35)17-24(26)28(33)31(27)19-21-11-5-2-6-12-21/h1-17,27H,18-19H2/t27-/m1/s1
InChIKeyJUMWUIIJPQKXEK-HHHXNRCGSA-N
MW467.50 g/mol
LogP6.10
Rot. Bonds6

About (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one

(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one (PubChem CID 41200793) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
PubChem CID41200793
Molecular FormulaC28H22FN3O3
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC Name(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@@H](c2ccccc2F)N1Cc1ccccc1
InChIInChI=1S/C28H22FN3O3/c29-25-14-8-7-13-23(25)27-30(18-20-9-3-1-4-10-20)26-16-15-22(32(34)35)17-24(26)28(33)31(27)19-21-11-5-2-6-12-21/h1-17,27H,18-19H2/t27-/m1/s1
InChIKeyJUMWUIIJPQKXEK-HHHXNRCGSA-N
XLogP6.10
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.10
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

1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
CID 94854737
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one
CID 126122068
(2S)-1,3-dibenzyl-6-nitro-2-(4-propoxyphenyl)-2H-quinazolin-4-one
CID 126147959
(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126120720
2-[4-[(2R)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 126154395
(2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126117153
N-(2-chlorophenyl)-2-[4-[(2S)-1,3-dibenzyl-6-nitro-4-oxo-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126134482
(5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 1372884
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-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
CID 126118008
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687

Frequently Asked Questions

What is the IUPAC name of (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one?
The IUPAC name of (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one (CID 41200793) is (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one.
What is the SMILES notation for (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one?
The canonical SMILES for (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one is O=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@@H](c2ccccc2F)N1Cc1ccccc1.
What is the InChIKey of (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one?
The InChIKey is JUMWUIIJPQKXEK-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H22FN3O3/c29-25-14-8-7-13-23(25)27-30(18-20-9-3-1-4-10-20)26-16-15-22(32(34)35)17-24(26)28(33)31(27)19-21-11-5-2-6-12-21/h1-17,27H,18-19H2/t27-/m1/s1.
What are the key properties of (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one?
(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one has a molecular weight of 467.50 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one is sourced from PubChem (CID 41200793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).