5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one

C31H33Cl3N4O — CID 23532714

About 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one (PubChem CID 23532714) has the molecular formula C31H33Cl3N4O and a molecular weight of 583.99 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one
• PubChem CID: 23532714
• Molecular Formula: C31H33Cl3N4O
• Molecular Weight: 583.99 g/mol
• Exact Mass: 582.17
• IUPAC Name: 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one
• SMILES: CCc1cc(Cl)c(N2C(=O)NCc3c(-c4ccccc4Cl)cc(CN4CC5CC4CN5C(C)C)cc32)c(Cl)c1
• InChI: InChI=1S/C31H33Cl3N4O/c1-4-19-10-27(33)30(28(34)11-19)38-29-12-20(15-36-16-22-13-21(36)17-37(22)18(2)3)9-24(25(29)14-35-31(38)39)23-7-5-6-8-26(23)32/h5-12,18,21-22H,4,13-17H2,1-3H3,(H,35,39)
• InChIKey: ZTPBPYOEKCGYOH-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one (CID 23532714) is 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one is CCc1cc(Cl)c(N2C(=O)NCc3c(-c4ccccc4Cl)cc(CN4CC5CC4CN5C(C)C)cc32)c(Cl)c1.

What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one?

The InChIKey is ZTPBPYOEKCGYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3N4O/c1-4-19-10-27(33)30(28(34)11-19)38-29-12-20(15-36-16-22-13-21(36)17-37(22)18(2)3)9-24(25(29)14-35-31(38)39)23-7-5-6-8-26(23)32/h5-12,18,21-22H,4,13-17H2,1-3H3,(H,35,39).

What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one?

5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 583.99 g/mol, XLogP of 7.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-1-(2,6-dichloro-4-ethylphenyl)-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).