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

C25H21N3O3 — CID 1265618

IUPAC(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc([C@@H]2C3=C(C[C@H](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)/t16-,24+/m0/s1
InChIKeyXISCRWYVNWGPEN-UPCLLVRISA-N
MW411.46 g/mol
LogP5.05
Rot. Bonds3

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

(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 1265618) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID1265618
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESCOc1ccc([C@@H]2C3=C(C[C@H](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)/t16-,24+/m0/s1
InChIKeyXISCRWYVNWGPEN-UPCLLVRISA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265612
3,12-bis(furan-2-yl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4889231
(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1259086
(3R,12S)-12-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41117995
(3R,12R)-3-(4-methoxyphenyl)-12-thiophen-2-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40589585
3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4859663
(12S)-12-(4-methoxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 51459840
3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 3877565
(6S,9R)-5-acetyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128128
(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41118005
3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4885696
(6R,9R)-5-benzoyl-9-(furan-2-yl)-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011770

Frequently Asked Questions

What is the IUPAC name of (3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 1265618) is (3S,12R)-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 (3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is XISCRWYVNWGPEN-UPCLLVRISA-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)/t16-,24+/m0/s1.
What are the key properties of (3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
(3S,12R)-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 (3S,12R)-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 1265618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).