(6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18F2N4O3 — CID 136754912

IUPAC(6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2ccccc2O)CC2=C1[C@@H](c1ccccc1OC(F)F)n1ncnc1N2
InChIInChI=1S/C22H18F2N4O3/c23-21(24)31-18-8-4-2-6-14(18)20-19-15(27-22-25-11-26-28(20)22)9-12(10-17(19)30)13-5-1-3-7-16(13)29/h1-8,11-12,20-21,29H,9-10H2,(H,25,26,27)/t12-,20-/m1/s1
InChIKeyBRAIBTVNYINTEW-MPBGBICISA-N
MW424.41 g/mol
LogP4.00
Rot. Bonds4

About (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136754912) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136754912
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name(6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2ccccc2O)CC2=C1[C@@H](c1ccccc1OC(F)F)n1ncnc1N2
InChIInChI=1S/C22H18F2N4O3/c23-21(24)31-18-8-4-2-6-14(18)20-19-15(27-22-25-11-26-28(20)22)9-12(10-17(19)30)13-5-1-3-7-16(13)29/h1-8,11-12,20-21,29H,9-10H2,(H,25,26,27)/t12-,20-/m1/s1
InChIKeyBRAIBTVNYINTEW-MPBGBICISA-N
XLogP4.00
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135552899
(6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676481
(6S,9R)-6-(2-hydroxyphenyl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676454
(6S,9R)-9-(4-hydroxy-3-methoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135590945
(6S,9R)-6-(4-fluorophenyl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554658
(6S,9S)-9-(3-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676474
(6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136698898
(6R,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135590823
(6S,9R)-6-(furan-2-yl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754868
(6S,9S)-6-(4-fluorophenyl)-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772359
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676445
(6R,9R)-9-(2-chlorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772308

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136754912) is (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2ccccc2O)CC2=C1[C@@H](c1ccccc1OC(F)F)n1ncnc1N2.
What is the InChIKey of (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BRAIBTVNYINTEW-MPBGBICISA-N. The full InChI is InChI=1S/C22H18F2N4O3/c23-21(24)31-18-8-4-2-6-14(18)20-19-15(27-22-25-11-26-28(20)22)9-12(10-17(19)30)13-5-1-3-7-16(13)29/h1-8,11-12,20-21,29H,9-10H2,(H,25,26,27)/t12-,20-/m1/s1.
What are the key properties of (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 424.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-[2-(difluoromethoxy)phenyl]-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136754912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).