3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one

C34H38FN3O — CID 143175091

IUPAC3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1CC1CCCN(CC2CCCCC2)C1
InChIInChI=1S/C34H38FN3O/c1-24-8-5-6-12-30(24)33-36-32-18-15-28(27-13-16-29(35)17-14-27)20-31(32)34(39)38(33)23-26-11-7-19-37(22-26)21-25-9-3-2-4-10-25/h5-6,8,12-18,20,25-26H,2-4,7,9-11,19,21-23H2,1H3
InChIKeyHYTGYIHOMBRRRS-UHFFFAOYSA-N
MW523.70 g/mol
LogP7.47
Rot. Bonds6

About 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one

3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one (PubChem CID 143175091) has the molecular formula C34H38FN3O and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one
PubChem CID143175091
Molecular FormulaC34H38FN3O
Molecular Weight523.70 g/mol
Exact Mass523.30
IUPAC Name3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1CC1CCCN(CC2CCCCC2)C1
InChIInChI=1S/C34H38FN3O/c1-24-8-5-6-12-30(24)33-36-32-18-15-28(27-13-16-29(35)17-14-27)20-31(32)34(39)38(33)23-26-11-7-19-37(22-26)21-25-9-3-2-4-10-25/h5-6,8,12-18,20,25-26H,2-4,7,9-11,19,21-23H2,1H3
InChIKeyHYTGYIHOMBRRRS-UHFFFAOYSA-N
XLogP7.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one (CID 143175091) is 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1CC1CCCN(CC2CCCCC2)C1.
What is the InChIKey of 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one?
The InChIKey is HYTGYIHOMBRRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O/c1-24-8-5-6-12-30(24)33-36-32-18-15-28(27-13-16-29(35)17-14-27)20-31(32)34(39)38(33)23-26-11-7-19-37(22-26)21-25-9-3-2-4-10-25/h5-6,8,12-18,20,25-26H,2-4,7,9-11,19,21-23H2,1H3.
What are the key properties of 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one?
3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one has a molecular weight of 523.70 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 143175091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).