3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one

C29H21FN2O2 — CID 58187035

IUPAC3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one
SMILESCc1nc2ccc(C(=O)c3ccc(F)cc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21FN2O2/c1-19-31-26-17-14-23(28(33)22-12-15-24(30)16-13-22)18-25(26)29(34)32(19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,27H,1H3
InChIKeyUKCLFDXKJOLENS-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.71
Rot. Bonds5

About 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one

3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one (PubChem CID 58187035) has the molecular formula C29H21FN2O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one
PubChem CID58187035
Molecular FormulaC29H21FN2O2
Molecular Weight448.50 g/mol
Exact Mass448.16
IUPAC Name3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one
SMILESCc1nc2ccc(C(=O)c3ccc(F)cc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21FN2O2/c1-19-31-26-17-14-23(28(33)22-12-15-24(30)16-13-22)18-25(26)29(34)32(19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,27H,1H3
InChIKeyUKCLFDXKJOLENS-UHFFFAOYSA-N
XLogP5.71
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one?
The IUPAC name of 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one (CID 58187035) is 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one.
What is the SMILES notation for 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one?
The canonical SMILES for 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one is Cc1nc2ccc(C(=O)c3ccc(F)cc3)cc2c(=O)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one?
The InChIKey is UKCLFDXKJOLENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O2/c1-19-31-26-17-14-23(28(33)22-12-15-24(30)16-13-22)18-25(26)29(34)32(19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,27H,1H3.
What are the key properties of 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one?
3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one has a molecular weight of 448.50 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-(4-fluorobenzoyl)-2-methylquinazolin-4-one is sourced from PubChem (CID 58187035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).