(6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H21F3N4O3 — CID 135914192

IUPAC(6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H21F3N4O3/c1-33-19-8-5-14(11-20(19)34-2)15-9-17-21(18(32)10-15)22(31-23(30-17)28-12-29-31)13-3-6-16(7-4-13)24(25,26)27/h3-8,11-12,15,22H,9-10H2,1-2H3,(H,28,29,30)/t15-,22-/m0/s1
InChIKeyUMGMLZFEJAJYEK-NYHFZMIOSA-N
MW470.45 g/mol
LogP4.73
Rot. Bonds4

About (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135914192) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135914192
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name(6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H21F3N4O3/c1-33-19-8-5-14(11-20(19)34-2)15-9-17-21(18(32)10-15)22(31-23(30-17)28-12-29-31)13-3-6-16(7-4-13)24(25,26)27/h3-8,11-12,15,22H,9-10H2,1-2H3,(H,28,29,30)/t15-,22-/m0/s1
InChIKeyUMGMLZFEJAJYEK-NYHFZMIOSA-N
XLogP4.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6S,9S)-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914338
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611426
4-[(6R,9R)-6-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 135913543
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913566
(6S,9S)-6-(3,4-dimethoxyphenyl)-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914322
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913717
(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913562
(6S,9S)-6-(3,4-dimethoxyphenyl)-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611428
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136852543
(6R,9S)-6-(3,4-dimethoxyphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136852540
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611432
(6R,9S)-9-(2-chlorophenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135879020

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135914192) is (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is UMGMLZFEJAJYEK-NYHFZMIOSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-33-19-8-5-14(11-20(19)34-2)15-9-17-21(18(32)10-15)22(31-23(30-17)28-12-29-31)13-3-6-16(7-4-13)24(25,26)27/h3-8,11-12,15,22H,9-10H2,1-2H3,(H,28,29,30)/t15-,22-/m0/s1.
What are the key properties of (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 470.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135914192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).