5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one

C28H27Cl3N4O — CID 22647955

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one (PubChem CID 22647955) has the molecular formula C28H27Cl3N4O and a molecular weight of 541.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one
• PubChem CID: 22647955
• Molecular Formula: C28H27Cl3N4O
• Molecular Weight: 541.91 g/mol
• Exact Mass: 540.13
• IUPAC Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one
• SMILES: CN1C2CCC1CC(Nc1cc(-c3ccccc3Cl)c3c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC3)C2
• InChI: InChI=1S/C28H27Cl3N4O/c1-34-18-9-10-19(34)12-16(11-18)33-17-13-21(20-5-2-3-6-23(20)29)22-15-32-28(36)35(26(22)14-17)27-24(30)7-4-8-25(27)31/h2-8,13-14,16,18-19,33H,9-12,15H2,1H3,(H,32,36)
• InChIKey: CUNDIGFRTACXCX-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.91
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one (CID 22647955) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one is CN1C2CCC1CC(Nc1cc(-c3ccccc3Cl)c3c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC3)C2.

What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one?

The InChIKey is CUNDIGFRTACXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl3N4O/c1-34-18-9-10-19(34)12-16(11-18)33-17-13-21(20-5-2-3-6-23(20)29)22-15-32-28(36)35(26(22)14-17)27-24(30)7-4-8-25(27)31/h2-8,13-14,16,18-19,33H,9-12,15H2,1H3,(H,32,36).

What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one?

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one has a molecular weight of 541.91 g/mol, XLogP of 7.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 22647955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).