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

C27H23N3O2 — CID 2967458

IUPAC12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C27H23N3O2/c1-32-20-13-11-18(12-14-20)26-25-22(15-19(16-24(25)31)17-7-3-2-4-8-17)29-27-28-21-9-5-6-10-23(21)30(26)27/h2-14,19,26H,15-16H2,1H3,(H,28,29)
InChIKeyRBTBXCAXFKBQSV-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.46
Rot. Bonds3

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

12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 2967458) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID2967458
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C27H23N3O2/c1-32-20-13-11-18(12-14-20)26-25-22(15-19(16-24(25)31)17-7-3-2-4-8-17)29-27-28-21-9-5-6-10-23(21)30(26)27/h2-14,19,26H,15-16H2,1H3,(H,28,29)
InChIKeyRBTBXCAXFKBQSV-UHFFFAOYSA-N
XLogP5.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 2967458) is 12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is COc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is RBTBXCAXFKBQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-32-20-13-11-18(12-14-20)26-25-22(15-19(16-24(25)31)17-7-3-2-4-8-17)29-27-28-21-9-5-6-10-23(21)30(26)27/h2-14,19,26H,15-16H2,1H3,(H,28,29).
What are the key properties of 12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 421.50 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-3-phenyl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 2967458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).