2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide

C31H26FN3O2 — CID 3188282

IUPAC2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide
SMILESCCCc1nc2ccc(NC(=O)c3ccccc3F)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26FN3O2/c1-2-8-29-34-28-18-17-24(33-30(36)25-11-6-7-12-27(25)32)19-26(28)31(37)35(29)20-21-13-15-23(16-14-21)22-9-4-3-5-10-22/h3-7,9-19H,2,8,20H2,1H3,(H,33,36)
InChIKeyGCOOROHAQXFZQI-UHFFFAOYSA-N
MW491.57 g/mol
LogP6.46
Rot. Bonds7

About 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide

2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide (PubChem CID 3188282) has the molecular formula C31H26FN3O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide
PubChem CID3188282
Molecular FormulaC31H26FN3O2
Molecular Weight491.57 g/mol
Exact Mass491.20
IUPAC Name2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide
SMILESCCCc1nc2ccc(NC(=O)c3ccccc3F)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26FN3O2/c1-2-8-29-34-28-18-17-24(33-30(36)25-11-6-7-12-27(25)32)19-26(28)31(37)35(29)20-21-13-15-23(16-14-21)22-9-4-3-5-10-22/h3-7,9-19H,2,8,20H2,1H3,(H,33,36)
InChIKeyGCOOROHAQXFZQI-UHFFFAOYSA-N
XLogP6.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide?
The IUPAC name of 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide (CID 3188282) is 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide is CCCc1nc2ccc(NC(=O)c3ccccc3F)cc2c(=O)n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide?
The InChIKey is GCOOROHAQXFZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O2/c1-2-8-29-34-28-18-17-24(33-30(36)25-11-6-7-12-27(25)32)19-26(28)31(37)35(29)20-21-13-15-23(16-14-21)22-9-4-3-5-10-22/h3-7,9-19H,2,8,20H2,1H3,(H,33,36).
What are the key properties of 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide?
2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide has a molecular weight of 491.57 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-oxo-3-[(4-phenylphenyl)methyl]-2-propylquinazolin-6-yl]benzamide is sourced from PubChem (CID 3188282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).