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

C21H18BrN3O2 — CID 3623011

IUPAC12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(Br)cc1C1C2=C(CCCC2=O)Nc2nc3ccccc3n21
InChIInChI=1S/C21H18BrN3O2/c1-27-18-10-9-12(22)11-13(18)20-19-15(6-4-8-17(19)26)24-21-23-14-5-2-3-7-16(14)25(20)21/h2-3,5,7,9-11,20H,4,6,8H2,1H3,(H,23,24)
InChIKeyXFVZFBGKEKWSAD-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.83
Rot. Bonds2

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

12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 3623011) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is 12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID3623011
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC Name12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(Br)cc1C1C2=C(CCCC2=O)Nc2nc3ccccc3n21
InChIInChI=1S/C21H18BrN3O2/c1-27-18-10-9-12(22)11-13(18)20-19-15(6-4-8-17(19)26)24-21-23-14-5-2-3-7-16(14)25(20)21/h2-3,5,7,9-11,20H,4,6,8H2,1H3,(H,23,24)
InChIKeyXFVZFBGKEKWSAD-UHFFFAOYSA-N
XLogP4.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 3623011) is 12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is COc1ccc(Br)cc1C1C2=C(CCCC2=O)Nc2nc3ccccc3n21.
What is the InChIKey of 12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is XFVZFBGKEKWSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2/c1-27-18-10-9-12(22)11-13(18)20-19-15(6-4-8-17(19)26)24-21-23-14-5-2-3-7-16(14)25(20)21/h2-3,5,7,9-11,20H,4,6,8H2,1H3,(H,23,24).
What are the key properties of 12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 424.30 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-bromo-2-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 3623011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).