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

C19H14F2N4O2 — CID 135568974

IUPAC(6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1ncnc1N2
InChIInChI=1S/C19H14F2N4O2/c20-12-4-11(5-13(21)8-12)18-17-14(24-19-22-9-23-25(18)19)6-10(7-15(17)26)16-2-1-3-27-16/h1-5,8-10,18H,6-7H2,(H,22,23,24)/t10-,18-/m0/s1
InChIKeyXOMIKTJMVYGCFX-YPMLDQLKSA-N
MW368.34 g/mol
LogP3.57
Rot. Bonds2

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

(6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135568974) has the molecular formula C19H14F2N4O2 and a molecular weight of 368.34 g/mol. Its IUPAC name is (6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-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-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135568974
Molecular FormulaC19H14F2N4O2
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name(6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1ncnc1N2
InChIInChI=1S/C19H14F2N4O2/c20-12-4-11(5-13(21)8-12)18-17-14(24-19-22-9-23-25(18)19)6-10(7-15(17)26)16-2-1-3-27-16/h1-5,8-10,18H,6-7H2,(H,22,23,24)/t10-,18-/m0/s1
InChIKeyXOMIKTJMVYGCFX-YPMLDQLKSA-N
XLogP3.57
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-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-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135568974) is (6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-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-(furan-2-yl)-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-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1ncnc1N2.
What is the InChIKey of (6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XOMIKTJMVYGCFX-YPMLDQLKSA-N. The full InChI is InChI=1S/C19H14F2N4O2/c20-12-4-11(5-13(21)8-12)18-17-14(24-19-22-9-23-25(18)19)6-10(7-15(17)26)16-2-1-3-27-16/h1-5,8-10,18H,6-7H2,(H,22,23,24)/t10-,18-/m0/s1.
What are the key properties of (6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 368.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(3,5-difluorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135568974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).