2-methyl-2-[(11R)-11-methyl-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]propan-1-ol

C19H27F3N6O2 — CID 170396603

IUPAC2-methyl-2-[(11R)-11-methyl-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]propan-1-ol
SMILESCC(C)c1nn(C(C)(C)CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@H](C)CCO2
InChIInChI=1S/C19H27F3N6O2/c1-10(2)13-14-16(28(27-13)18(4,5)9-29)30-7-6-11(3)24-15-12(19(20,21)22)8-23-17(25-14)26-15/h8,10-11,29H,6-7,9H2,1-5H3,(H2,23,24,25,26)/t11-/m1/s1
InChIKeyWHOBVKFGRNOLKR-LLVKDONJSA-N
MW428.46 g/mol
LogP3.87
Rot. Bonds3

About 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol

2-methyl-2-[(11R)-11-methyl-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]propan-1-ol (PubChem CID 170396603) has the molecular formula C19H27F3N6O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-[(11R)-11-methyl-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]propan-1-ol
PubChem CID170396603
Molecular FormulaC19H27F3N6O2
Molecular Weight428.46 g/mol
Exact Mass428.21
IUPAC Name2-methyl-2-[(11R)-11-methyl-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]propan-1-ol
SMILESCC(C)c1nn(C(C)(C)CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@H](C)CCO2
InChIInChI=1S/C19H27F3N6O2/c1-10(2)13-14-16(28(27-13)18(4,5)9-29)30-7-6-11(3)24-15-12(19(20,21)22)8-23-17(25-14)26-15/h8,10-11,29H,6-7,9H2,1-5H3,(H2,23,24,25,26)/t11-/m1/s1
InChIKeyWHOBVKFGRNOLKR-LLVKDONJSA-N
XLogP3.87
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol?
The IUPAC name of 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol (CID 170396603) is 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol.
What is the SMILES notation for 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol?
The canonical SMILES for 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol is CC(C)c1nn(C(C)(C)CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@H](C)CCO2.
What is the InChIKey of 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol?
The InChIKey is WHOBVKFGRNOLKR-LLVKDONJSA-N. The full InChI is InChI=1S/C19H27F3N6O2/c1-10(2)13-14-16(28(27-13)18(4,5)9-29)30-7-6-11(3)24-15-12(19(20,21)22)8-23-17(25-14)26-15/h8,10-11,29H,6-7,9H2,1-5H3,(H2,23,24,25,26)/t11-/m1/s1.
What are the key properties of 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol?
2-methyl-2-[(11R)-11-methyl-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]propan-1-ol has a molecular weight of 428.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(11R)-11-methyl-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]propan-1-ol is sourced from PubChem (CID 170396603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).