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

C23H18N4O2 — CID 7008063

IUPAC(3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1C[C@H](c2ccco2)C=C2Nc3nc4ccccc4n3[C@@H](c3cccnc3)[C@H]12
InChIInChI=1S/C23H18N4O2/c28-19-12-15(20-8-4-10-29-20)11-17-21(19)22(14-5-3-9-24-13-14)27-18-7-2-1-6-16(18)25-23(27)26-17/h1-11,13,15,21-22H,12H2,(H,25,26)/t15-,21+,22+/m1/s1
InChIKeyJXVJXXADESLKGD-YDFBLROQSA-N
MW382.42 g/mol
LogP4.30
Rot. Bonds2

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

(3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 7008063) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID7008063
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name(3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1C[C@H](c2ccco2)C=C2Nc3nc4ccccc4n3[C@@H](c3cccnc3)[C@H]12
InChIInChI=1S/C23H18N4O2/c28-19-12-15(20-8-4-10-29-20)11-17-21(19)22(14-5-3-9-24-13-14)27-18-7-2-1-6-16(18)25-23(27)26-17/h1-11,13,15,21-22H,12H2,(H,25,26)/t15-,21+,22+/m1/s1
InChIKeyJXVJXXADESLKGD-YDFBLROQSA-N
XLogP4.30
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 7008597
(6S,8aR,9S)-9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2035433
(6R,8aS,9R)-9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2035434
(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione
CID 2036190
3,12-bis(furan-2-yl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4889231
(4S)-4-pyridin-3-yl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 704602
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5226553
(3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40983862
(4S)-4-(furan-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 947229
ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906188
6-(furan-2-yl)-9-pyridin-3-yl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 123781262
(3S,12R)-3-(furan-2-yl)-12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1265618

Frequently Asked Questions

What is the IUPAC name of (3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 7008063) is (3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is O=C1C[C@H](c2ccco2)C=C2Nc3nc4ccccc4n3[C@@H](c3cccnc3)[C@H]12.
What is the InChIKey of (3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is JXVJXXADESLKGD-YDFBLROQSA-N. The full InChI is InChI=1S/C23H18N4O2/c28-19-12-15(20-8-4-10-29-20)11-17-21(19)22(14-5-3-9-24-13-14)27-18-7-2-1-6-16(18)25-23(27)26-17/h1-11,13,15,21-22H,12H2,(H,25,26)/t15-,21+,22+/m1/s1.
What are the key properties of (3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
(3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 382.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 7008063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).