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

C27H22FN3O2 — CID 4893980

IUPAC12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C3c2ccc(F)cc2)cc1
InChIInChI=1S/C27H22FN3O2/c1-33-20-12-8-16(9-13-20)18-14-22-25(24(32)15-18)26(17-6-10-19(28)11-7-17)31-23-5-3-2-4-21(23)29-27(31)30-22/h2-13,18,26H,14-15H2,1H3,(H,29,30)
InChIKeyJBTUOHMTNWAOJK-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.60
Rot. Bonds3

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

12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 4893980) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID4893980
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C3c2ccc(F)cc2)cc1
InChIInChI=1S/C27H22FN3O2/c1-33-20-12-8-16(9-13-20)18-14-22-25(24(32)15-18)26(17-6-10-19(28)11-7-17)31-23-5-3-2-4-21(23)29-27(31)30-22/h2-13,18,26H,14-15H2,1H3,(H,29,30)
InChIKeyJBTUOHMTNWAOJK-UHFFFAOYSA-N
XLogP5.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 4893980) is 12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C3c2ccc(F)cc2)cc1.
What is the InChIKey of 12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is JBTUOHMTNWAOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-33-20-12-8-16(9-13-20)18-14-22-25(24(32)15-18)26(17-6-10-19(28)11-7-17)31-23-5-3-2-4-21(23)29-27(31)30-22/h2-13,18,26H,14-15H2,1H3,(H,29,30).
What are the key properties of 12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 439.49 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 4893980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).