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

C25H19ClN4O — CID 40983862

IUPAC(3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccnc1)n1c(nc3ccccc31)N2
InChIInChI=1S/C25H19ClN4O/c26-18-9-7-15(8-10-18)17-12-20-23(22(31)13-17)24(16-4-3-11-27-14-16)30-21-6-2-1-5-19(21)28-25(30)29-20/h1-11,14,17,24H,12-13H2,(H,28,29)/t17-,24+/m1/s1
InChIKeyZBQOOGVMABWGQS-OSPHWJPCSA-N
MW426.91 g/mol
LogP5.50
Rot. Bonds2

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

(3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 40983862) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is (3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID40983862
Molecular FormulaC25H19ClN4O
Molecular Weight426.91 g/mol
Exact Mass426.12
IUPAC Name(3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccnc1)n1c(nc3ccccc31)N2
InChIInChI=1S/C25H19ClN4O/c26-18-9-7-15(8-10-18)17-12-20-23(22(31)13-17)24(16-4-3-11-27-14-16)30-21-6-2-1-5-19(21)28-25(30)29-20/h1-11,14,17,24H,12-13H2,(H,28,29)/t17-,24+/m1/s1
InChIKeyZBQOOGVMABWGQS-OSPHWJPCSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1259086
3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4885696
(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41118005
(3R,12S)-12-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41117995
(6R,9S)-2-methyl-6-phenyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135557420
3-(3,4-dimethoxyphenyl)-12-(4-fluorophenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 3877565
(3R,12R)-3-(4-methoxyphenyl)-12-thiophen-2-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40589585
3,12-bis(furan-2-yl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4889231
(6S,9R)-6-(4-methoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136909889
(3R,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265612
(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265618
(12R)-12-pyridin-4-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 942459

Frequently Asked Questions

What is the IUPAC name of (3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 40983862) is (3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccnc1)n1c(nc3ccccc31)N2.
What is the InChIKey of (3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is ZBQOOGVMABWGQS-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H19ClN4O/c26-18-9-7-15(8-10-18)17-12-20-23(22(31)13-17)24(16-4-3-11-27-14-16)30-21-6-2-1-5-19(21)28-25(30)29-20/h1-11,14,17,24H,12-13H2,(H,28,29)/t17-,24+/m1/s1.
What are the key properties of (3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
(3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 426.91 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 40983862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).