6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

C32H36FN3O — CID 143174780

About 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 143174780) has the molecular formula C32H36FN3O and a molecular weight of 497.66 g/mol. Its IUPAC name is 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
• PubChem CID: 143174780
• Molecular Formula: C32H36FN3O
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.28
• IUPAC Name: 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
• SMILES: CC(C)c1nc2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
• InChI: InChI=1S/C32H36FN3O/c1-21(2)31-34-30-15-13-25(26-12-14-27(29(33)18-26)24-10-6-5-7-11-24)17-28(30)32(37)36(31)20-23-9-8-16-35(19-23)22(3)4/h5-7,10-15,17-18,21-23H,8-9,16,19-20H2,1-4H3/t23-/m0/s1
• InChIKey: OJZVSNHZWRHZIB-QHCPKHFHSA-N
• XLogP: 7.11
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?

The IUPAC name of 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 143174780) is 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

What is the SMILES notation for 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?

The canonical SMILES for 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is CC(C)c1nc2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.

What is the InChIKey of 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?

The InChIKey is OJZVSNHZWRHZIB-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H36FN3O/c1-21(2)31-34-30-15-13-25(26-12-14-27(29(33)18-26)24-10-6-5-7-11-24)17-28(30)32(37)36(31)20-23-9-8-16-35(19-23)22(3)4/h5-7,10-15,17-18,21-23H,8-9,16,19-20H2,1-4H3/t23-/m0/s1.

What are the key properties of 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?

6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 497.66 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 143174780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).