3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

C27H22ClN3O — CID 4885696

IUPAC3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCc1ccc(C2C3=C(CC(c4ccc(Cl)cc4)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C27H22ClN3O/c1-16-6-8-18(9-7-16)26-25-22(30-27-29-21-4-2-3-5-23(21)31(26)27)14-19(15-24(25)32)17-10-12-20(28)13-11-17/h2-13,19,26H,14-15H2,1H3,(H,29,30)
InChIKeyKCMFTPKDKRHZFW-UHFFFAOYSA-N
MW439.95 g/mol
LogP6.41
Rot. Bonds2

About 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 4885696) has the molecular formula C27H22ClN3O and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID4885696
Molecular FormulaC27H22ClN3O
Molecular Weight439.95 g/mol
Exact Mass439.15
IUPAC Name3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCc1ccc(C2C3=C(CC(c4ccc(Cl)cc4)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C27H22ClN3O/c1-16-6-8-18(9-7-16)26-25-22(30-27-29-21-4-2-3-5-23(21)31(26)27)14-19(15-24(25)32)17-10-12-20(28)13-11-17/h2-13,19,26H,14-15H2,1H3,(H,29,30)
InChIKeyKCMFTPKDKRHZFW-UHFFFAOYSA-N
XLogP6.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40983862
(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41118005
(3R,12S)-12-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41117995
(12S)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 946316
3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 3877565
(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1259086
(3R,12R)-3-(4-methoxyphenyl)-12-thiophen-2-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40589585
(3R,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265612
(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265618
3,12-bis(furan-2-yl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4889231
3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4859663
9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4907247

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 4885696) is 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is Cc1ccc(C2C3=C(CC(c4ccc(Cl)cc4)CC3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is KCMFTPKDKRHZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O/c1-16-6-8-18(9-7-16)26-25-22(30-27-29-21-4-2-3-5-23(21)31(26)27)14-19(15-24(25)32)17-10-12-20(28)13-11-17/h2-13,19,26H,14-15H2,1H3,(H,29,30).
What are the key properties of 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 439.95 g/mol, XLogP of 6.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 4885696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).