2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol

C20H29F3N6O2 — CID 170396678

IUPAC2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol
SMILESCC(C)c1nn(C(C)(C)CO)c2c1N(C)c1ncc(C(F)(F)F)c(n1)N[C@H](C)CCO2
InChIInChI=1S/C20H29F3N6O2/c1-11(2)14-15-17(29(27-14)19(4,5)10-30)31-8-7-12(3)25-16-13(20(21,22)23)9-24-18(26-16)28(15)6/h9,11-12,30H,7-8,10H2,1-6H3,(H,24,25,26)/t12-/m1/s1
InChIKeyHDBBWUPQFMZEOO-GFCCVEGCSA-N
MW442.49 g/mol
LogP3.89
Rot. Bonds3

About 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol

2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol (PubChem CID 170396678) has the molecular formula C20H29F3N6O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol
PubChem CID170396678
Molecular FormulaC20H29F3N6O2
Molecular Weight442.49 g/mol
Exact Mass442.23
IUPAC Name2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol
SMILESCC(C)c1nn(C(C)(C)CO)c2c1N(C)c1ncc(C(F)(F)F)c(n1)N[C@H](C)CCO2
InChIInChI=1S/C20H29F3N6O2/c1-11(2)14-15-17(29(27-14)19(4,5)10-30)31-8-7-12(3)25-16-13(20(21,22)23)9-24-18(26-16)28(15)6/h9,11-12,30H,7-8,10H2,1-6H3,(H,24,25,26)/t12-/m1/s1
InChIKeyHDBBWUPQFMZEOO-GFCCVEGCSA-N
XLogP3.89
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol (CID 170396678) is 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol is CC(C)c1nn(C(C)(C)CO)c2c1N(C)c1ncc(C(F)(F)F)c(n1)N[C@H](C)CCO2.
What is the InChIKey of 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol?
The InChIKey is HDBBWUPQFMZEOO-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H29F3N6O2/c1-11(2)14-15-17(29(27-14)19(4,5)10-30)31-8-7-12(3)25-16-13(20(21,22)23)9-24-18(26-16)28(15)6/h9,11-12,30H,7-8,10H2,1-6H3,(H,24,25,26)/t12-/m1/s1.
What are the key properties of 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol?
2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol has a molecular weight of 442.49 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 170396678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).