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

C21H19N3O2 — CID 3758474

IUPAC12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C21H19N3O2/c1-26-14-11-9-13(10-12-14)20-19-16(6-4-8-18(19)25)23-21-22-15-5-2-3-7-17(15)24(20)21/h2-3,5,7,9-12,20H,4,6,8H2,1H3,(H,22,23)
InChIKeyOFNWKPNBXDOOHX-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.07
Rot. Bonds2

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

12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 3758474) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID3758474
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C21H19N3O2/c1-26-14-11-9-13(10-12-14)20-19-16(6-4-8-18(19)25)23-21-22-15-5-2-3-7-17(15)24(20)21/h2-3,5,7,9-12,20H,4,6,8H2,1H3,(H,22,23)
InChIKeyOFNWKPNBXDOOHX-UHFFFAOYSA-N
XLogP4.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 3758474) is 12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is COc1ccc(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is OFNWKPNBXDOOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-26-14-11-9-13(10-12-14)20-19-16(6-4-8-18(19)25)23-21-22-15-5-2-3-7-17(15)24(20)21/h2-3,5,7,9-12,20H,4,6,8H2,1H3,(H,22,23).
What are the key properties of 12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 345.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 3758474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).