(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

C20H15F3N4O2 — CID 2035434

IUPAC(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
SMILESO=C1C[C@@H](c2ccccc2)C=C2Nc3nc(C(F)(F)F)nn3[C@@H](c3ccco3)[C@H]12
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)18-25-19-24-13-9-12(11-5-2-1-3-6-11)10-14(28)16(13)17(27(19)26-18)15-7-4-8-29-15/h1-9,12,16-17H,10H2,(H,24,25,26)/t12-,16-,17-/m0/s1
InChIKeyZDEDIWPHRSLZKN-ZLIFDBKOSA-N
MW400.36 g/mol
LogP4.16
Rot. Bonds2

About (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

(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 (PubChem CID 2035434) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2035434
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name(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
SMILESO=C1C[C@@H](c2ccccc2)C=C2Nc3nc(C(F)(F)F)nn3[C@@H](c3ccco3)[C@H]12
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)18-25-19-24-13-9-12(11-5-2-1-3-6-11)10-14(28)16(13)17(27(19)26-18)15-7-4-8-29-15/h1-9,12,16-17H,10H2,(H,24,25,26)/t12-,16-,17-/m0/s1
InChIKeyZDEDIWPHRSLZKN-ZLIFDBKOSA-N
XLogP4.16
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@@H](c2ccccc2)C=C2Nc3nc(C(F)(F)F)nn3[C@@H](c3ccco3)[C@H]12.
What is the InChIKey of (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?
The InChIKey is ZDEDIWPHRSLZKN-ZLIFDBKOSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c21-20(22,23)18-25-19-24-13-9-12(11-5-2-1-3-6-11)10-14(28)16(13)17(27(19)26-18)15-7-4-8-29-15/h1-9,12,16-17H,10H2,(H,24,25,26)/t12-,16-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.36 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2035434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).