(2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol

C17H20F3N3O4 — CID 176720288

IUPAC(2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol
SMILESC[C@@H]1Cn2nc(OC3CCOCC3)cc2-c2onc([C@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C17H20F3N3O4/c1-9-8-23-11(7-12(21-23)26-10-3-5-25-6-4-10)14-13(9)15(22-27-14)16(2,24)17(18,19)20/h7,9-10,24H,3-6,8H2,1-2H3/t9-,16+/m1/s1
InChIKeyINRGQODQDSACQY-ABKXIKBNSA-N
MW387.36 g/mol
LogP2.98
Rot. Bonds3

About (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol

(2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol (PubChem CID 176720288) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol
PubChem CID176720288
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Name(2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol
SMILESC[C@@H]1Cn2nc(OC3CCOCC3)cc2-c2onc([C@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C17H20F3N3O4/c1-9-8-23-11(7-12(21-23)26-10-3-5-25-6-4-10)14-13(9)15(22-27-14)16(2,24)17(18,19)20/h7,9-10,24H,3-6,8H2,1-2H3/t9-,16+/m1/s1
InChIKeyINRGQODQDSACQY-ABKXIKBNSA-N
XLogP2.98
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol (CID 176720288) is (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol is C[C@@H]1Cn2nc(OC3CCOCC3)cc2-c2onc([C@](C)(O)C(F)(F)F)c21.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol?
The InChIKey is INRGQODQDSACQY-ABKXIKBNSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-9-8-23-11(7-12(21-23)26-10-3-5-25-6-4-10)14-13(9)15(22-27-14)16(2,24)17(18,19)20/h7,9-10,24H,3-6,8H2,1-2H3/t9-,16+/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol has a molecular weight of 387.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol is sourced from PubChem (CID 176720288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).