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

C22H17F3N4O — CID 135766259

IUPAC(6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(C[C@H](c3ccc(F)cc3)CC1=O)N2
InChIInChI=1S/C22H17F3N4O/c1-11-26-22-27-18-8-13(12-2-4-15(23)5-3-12)9-19(30)20(18)21(29(22)28-11)14-6-16(24)10-17(25)7-14/h2-7,10,13,21H,8-9H2,1H3,(H,26,27,28)/t13-,21-/m0/s1
InChIKeyWQKLYXWMBMBGKK-ZSEKCTLFSA-N
MW410.40 g/mol
LogP4.42
Rot. Bonds2

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

(6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135766259) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is (6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135766259
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name(6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(C[C@H](c3ccc(F)cc3)CC1=O)N2
InChIInChI=1S/C22H17F3N4O/c1-11-26-22-27-18-8-13(12-2-4-15(23)5-3-12)9-19(30)20(18)21(29(22)28-11)14-6-16(24)10-17(25)7-14/h2-7,10,13,21H,8-9H2,1H3,(H,26,27,28)/t13-,21-/m0/s1
InChIKeyWQKLYXWMBMBGKK-ZSEKCTLFSA-N
XLogP4.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(ethylsulfanyl)-9-(3-fluorophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 666796
6-methyl-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667290
6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3159877
9-(4-fluorophenyl)-6,6-dimethyl-2-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3355027
9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4859237
6-(4-fluorophenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(4H,8H)-dione
CID 135417576
5-Methyl-7-phenyl-2-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135515056
2-(4-(dimethylamino)phenyl)-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 135685917
9-(2-fluorophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792477
6,6-dimethyl-9-(4-(trifluoromethyl)phenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3775590
6,6-dimethyl-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3154256
6,6-dimethyl-9-(4-methylphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3155008

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135766259) is (6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(C[C@H](c3ccc(F)cc3)CC1=O)N2.
What is the InChIKey of (6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is WQKLYXWMBMBGKK-ZSEKCTLFSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-11-26-22-27-18-8-13(12-2-4-15(23)5-3-12)9-19(30)20(18)21(29(22)28-11)14-6-16(24)10-17(25)7-14/h2-7,10,13,21H,8-9H2,1H3,(H,26,27,28)/t13-,21-/m0/s1.
What are the key properties of (6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 410.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135766259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).