2-[(11R)-4,11-dimethyl-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

C17H23F3N6O2 — CID 170396601

IUPAC2-[(11R)-4,11-dimethyl-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
SMILESCc1nn(C(C)(C)CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@H](C)CCO2
InChIInChI=1S/C17H23F3N6O2/c1-9-5-6-28-14-12(10(2)25-26(14)16(3,4)8-27)23-15-21-7-11(17(18,19)20)13(22-9)24-15/h7,9,27H,5-6,8H2,1-4H3,(H2,21,22,23,24)/t9-/m1/s1
InChIKeyDTEORVYDWCLYDD-SECBINFHSA-N
MW400.41 g/mol
LogP3.05
Rot. Bonds2

About 2-[(11R)-4,11-dimethyl-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)-4,11-dimethyl-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 170396601) has the molecular formula C17H23F3N6O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[(11R)-4,11-dimethyl-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)-4,11-dimethyl-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 CID170396601
Molecular FormulaC17H23F3N6O2
Molecular Weight400.41 g/mol
Exact Mass400.18
IUPAC Name2-[(11R)-4,11-dimethyl-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
SMILESCc1nn(C(C)(C)CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@H](C)CCO2
InChIInChI=1S/C17H23F3N6O2/c1-9-5-6-28-14-12(10(2)25-26(14)16(3,4)8-27)23-15-21-7-11(17(18,19)20)13(22-9)24-15/h7,9,27H,5-6,8H2,1-4H3,(H2,21,22,23,24)/t9-/m1/s1
InChIKeyDTEORVYDWCLYDD-SECBINFHSA-N
XLogP3.05
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(11R)-4,11-dimethyl-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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Related Compounds

US11780851, Example 5
CID 168240825
14-Chloro-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418282
(11R)-14-chloro-4,11-dimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418445
1''-ethyl-3''-methyl-8''-(trifluoromethyl)-1'',4'',10'',11''-tetrahydro-13''H-spiro[cyclopropane-1,12''-[5,9](azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170394630
(R)-1,3,11-trimethyl-8-(trifluoromethyl)-1,4,10,11,12,13-hexahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394631
methyl (R)-2-(3,11-dimethyl-8-(trifluoromethyl)-10,11,12,13-tetrahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropanoate
CID 170394632
(10aR,12aS)-or (10aS,12aR)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-1,4,10,10a,11,12,12a,13-octahydro-5,9-(azeno)cyclobuta[k]pyrazolo-[3,4-b][1]oxa[4,6,10]triazacyclo-tridecine
CID 170394718
ethyl (R)-2-(3-isopropyl-11-methyl-8-(trifluoromethyl)-10,11,12,13-tetrahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropanoate
CID 170394724
(10aS,13aS)-8-chloro-1-methyl-3-(trifluoromethyl)-1,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394728
2-((10aS,13aS)-3-isopropyl-8-(trifluoromethyl)-10a,11,13a,14-tetrahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropanenitrile
CID 170394771
(10aR,12aR)-8-chloro-1-methyl-3-(trifluoromethyl)-1,4,10,10a,11,12,12a,13-octahydro-5,9-(azeno)cyclobuta[k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394784
(10aS,13aS)-8-chloro-1-ethyl-3-(trifluoromethyl)-1,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394881

Frequently Asked Questions

What is the IUPAC name of 2-[(11R)-4,11-dimethyl-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)-4,11-dimethyl-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 170396601) is 2-[(11R)-4,11-dimethyl-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)-4,11-dimethyl-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)-4,11-dimethyl-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 Cc1nn(C(C)(C)CO)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@H](C)CCO2.
What is the InChIKey of 2-[(11R)-4,11-dimethyl-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 DTEORVYDWCLYDD-SECBINFHSA-N. The full InChI is InChI=1S/C17H23F3N6O2/c1-9-5-6-28-14-12(10(2)25-26(14)16(3,4)8-27)23-15-21-7-11(17(18,19)20)13(22-9)24-15/h7,9,27H,5-6,8H2,1-4H3,(H2,21,22,23,24)/t9-/m1/s1.
What are the key properties of 2-[(11R)-4,11-dimethyl-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)-4,11-dimethyl-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 400.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R)-4,11-dimethyl-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 170396601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).