(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H15F3N4O — CID 2033706

IUPAC(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2ccc(F)cc2)C=C2Nc3ncnn3[C@@H](c3cc(F)cc(F)c3)[C@H]12
InChIInChI=1S/C21H15F3N4O/c22-14-3-1-11(2-4-14)12-7-17-19(18(29)8-12)20(28-21(27-17)25-10-26-28)13-5-15(23)9-16(24)6-13/h1-7,9-10,12,19-20H,8H2,(H,25,26,27)/t12-,19+,20+/m1/s1
InChIKeyJMXOUPKGYDQYHJ-CFGAKRJMSA-N
MW396.37 g/mol
LogP3.97
Rot. Bonds2

About (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2033706) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2033706
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2ccc(F)cc2)C=C2Nc3ncnn3[C@@H](c3cc(F)cc(F)c3)[C@H]12
InChIInChI=1S/C21H15F3N4O/c22-14-3-1-11(2-4-14)12-7-17-19(18(29)8-12)20(28-21(27-17)25-10-26-28)13-5-15(23)9-16(24)6-13/h1-7,9-10,12,19-20H,8H2,(H,25,26,27)/t12-,19+,20+/m1/s1
InChIKeyJMXOUPKGYDQYHJ-CFGAKRJMSA-N
XLogP3.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-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

(6S,8aS,9R)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038049
(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038045
(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2033781
(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2029973
9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4195585
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4226133
(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,9S)-9-(3,5-difluorophenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135783583
(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
(6S,9R)-9-(4-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611390
(6R,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135855456
9-(3-methoxy-4-phenylmethoxyphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4608860

Frequently Asked Questions

What is the IUPAC name of (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2033706) is (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2ccc(F)cc2)C=C2Nc3ncnn3[C@@H](c3cc(F)cc(F)c3)[C@H]12.
What is the InChIKey of (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is JMXOUPKGYDQYHJ-CFGAKRJMSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-14-3-1-11(2-4-14)12-7-17-19(18(29)8-12)20(28-21(27-17)25-10-26-28)13-5-15(23)9-16(24)6-13/h1-7,9-10,12,19-20H,8H2,(H,25,26,27)/t12-,19+,20+/m1/s1.
What are the key properties of (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 396.37 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2033706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).