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

C21H19N3O — CID 3737805

IUPAC12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCc1ccccc1C1C2=C(CCCC2=O)Nc2nc3ccccc3n21
InChIInChI=1S/C21H19N3O/c1-13-7-2-3-8-14(13)20-19-16(10-6-12-18(19)25)23-21-22-15-9-4-5-11-17(15)24(20)21/h2-5,7-9,11,20H,6,10,12H2,1H3,(H,22,23)
InChIKeySESDWBOJAFDTMI-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.37
Rot. Bonds1

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

12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 3737805) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID3737805
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCc1ccccc1C1C2=C(CCCC2=O)Nc2nc3ccccc3n21
InChIInChI=1S/C21H19N3O/c1-13-7-2-3-8-14(13)20-19-16(10-6-12-18(19)25)23-21-22-15-9-4-5-11-17(15)24(20)21/h2-5,7-9,11,20H,6,10,12H2,1H3,(H,22,23)
InChIKeySESDWBOJAFDTMI-UHFFFAOYSA-N
XLogP4.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 3737805) is 12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is Cc1ccccc1C1C2=C(CCCC2=O)Nc2nc3ccccc3n21.
What is the InChIKey of 12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is SESDWBOJAFDTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-13-7-2-3-8-14(13)20-19-16(10-6-12-18(19)25)23-21-22-15-9-4-5-11-17(15)24(20)21/h2-5,7-9,11,20H,6,10,12H2,1H3,(H,22,23).
What are the key properties of 12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 329.40 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 3737805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).