2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol

C15H16F3N3O2 — CID 156847135

IUPAC2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC1Cc2c(C3CC3)noc2-c2cnc(C(C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H16F3N3O2/c1-7-5-9-11(8-3-4-8)20-23-12(9)10-6-19-13(21(7)10)14(2,22)15(16,17)18/h6-8,22H,3-5H2,1-2H3
InChIKeyXFCYJNYAUYJGCJ-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.30
Rot. Bonds2

About 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol

2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 156847135) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID156847135
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol
SMILESCC1Cc2c(C3CC3)noc2-c2cnc(C(C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H16F3N3O2/c1-7-5-9-11(8-3-4-8)20-23-12(9)10-6-19-13(21(7)10)14(2,22)15(16,17)18/h6-8,22H,3-5H2,1-2H3
InChIKeyXFCYJNYAUYJGCJ-UHFFFAOYSA-N
XLogP3.30
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

(2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol
CID 167319587
(4-cyclopropylphenyl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 147813920
(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol;dihydrochloride
CID 153311264
1,1,1,3,3,3-hexafluoro-2-[(8S)-8-methyl-10-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]propan-2-ol
CID 167319606
(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167497418
5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbaldehyde;hydrochloride
CID 155173395
(4-chloro-3-cyclopropyl-1-methylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 153311210
1-[4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]piperidin-1-yl]ethanone
CID 167319536
(2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
CID 167319576
(2R)-1,1,1-trifluoro-2-[(7S)-11-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]propan-2-ol
CID 175664204
1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone
CID 167319539
(2R)-2-[(7S)-11-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167497448

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol (CID 156847135) is 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol is CC1Cc2c(C3CC3)noc2-c2cnc(C(C)(O)C(F)(F)F)n21.
What is the InChIKey of 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is XFCYJNYAUYJGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-7-5-9-11(8-3-4-8)20-23-12(9)10-6-19-13(21(7)10)14(2,22)15(16,17)18/h6-8,22H,3-5H2,1-2H3.
What are the key properties of 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol?
2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 327.31 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-8-methyl-3-oxa-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-10-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 156847135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).