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

C25H21N3O3 — CID 2968547

IUPAC3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H21N3O3/c1-30-17-10-8-15(9-11-17)24-23-19(13-16(14-21(23)29)22-7-4-12-31-22)27-25-26-18-5-2-3-6-20(18)28(24)25/h2-12,16,24H,13-14H2,1H3,(H,26,27)
InChIKeyXISCRWYVNWGPEN-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.05
Rot. Bonds3

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

3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 2968547) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID2968547
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H21N3O3/c1-30-17-10-8-15(9-11-17)24-23-19(13-16(14-21(23)29)22-7-4-12-31-22)27-25-26-18-5-2-3-6-20(18)28(24)25/h2-12,16,24H,13-14H2,1H3,(H,26,27)
InChIKeyXISCRWYVNWGPEN-UHFFFAOYSA-N
XLogP5.05
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 2968547) is 3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is COc1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is XISCRWYVNWGPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-30-17-10-8-15(9-11-17)24-23-19(13-16(14-21(23)29)22-7-4-12-31-22)27-25-26-18-5-2-3-6-20(18)28(24)25/h2-12,16,24H,13-14H2,1H3,(H,26,27).
What are the key properties of 3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 411.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 2968547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).