5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one

C32H31Cl3FN3O — CID 142155912

About 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one (PubChem CID 142155912) has the molecular formula C32H31Cl3FN3O and a molecular weight of 598.98 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
• PubChem CID: 142155912
• Molecular Formula: C32H31Cl3FN3O
• Molecular Weight: 598.98 g/mol
• Exact Mass: 597.15
• IUPAC Name: 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
• SMILES: O=C1NCc2c(-c3ccccc3Cl)cc(CN3CCC(c4ccc(F)cc4)CC3)cc2N1C1=C(Cl)CCCC1Cl
• InChI: InChI=1S/C32H31Cl3FN3O/c33-27-5-2-1-4-24(27)25-16-20(19-38-14-12-22(13-15-38)21-8-10-23(36)11-9-21)17-30-26(25)18-37-32(40)39(30)31-28(34)6-3-7-29(31)35/h1-2,4-5,8-11,16-17,22,28H,3,6-7,12-15,18-19H2,(H,37,40)
• InChIKey: WYDUTHYDWCYJOV-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.98
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one (CID 142155912) is 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(CN3CCC(c4ccc(F)cc4)CC3)cc2N1C1=C(Cl)CCCC1Cl.

What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

The InChIKey is WYDUTHYDWCYJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl3FN3O/c33-27-5-2-1-4-24(27)25-16-20(19-38-14-12-22(13-15-38)21-8-10-23(36)11-9-21)17-30-26(25)18-37-32(40)39(30)31-28(34)6-3-7-29(31)35/h1-2,4-5,8-11,16-17,22,28H,3,6-7,12-15,18-19H2,(H,37,40).

What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?

5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 598.98 g/mol, XLogP of 8.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 142155912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).