methyl 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-methylpropanoate

C18H23F3N6O3 — CID 170394632

IUPACmethyl 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-methylpropanoate
SMILESCOC(=O)C(C)(C)n1nc(C)c2c1OCC[C@@H](C)Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C18H23F3N6O3/c1-9-6-7-30-14-12(10(2)26-27(14)17(3,4)15(28)29-5)24-16-22-8-11(18(19,20)21)13(23-9)25-16/h8-9H,6-7H2,1-5H3,(H2,22,23,24,25)/t9-/m1/s1
InChIKeyCETAXSRNZUNVPS-SECBINFHSA-N
MW428.42 g/mol
LogP3.23
Rot. Bonds2

About methyl 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-methylpropanoate

methyl 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-methylpropanoate (PubChem CID 170394632) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is methyl 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-methylpropanoate.

Molecular Properties

Compound Namemethyl 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-methylpropanoate
PubChem CID170394632
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Namemethyl 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-methylpropanoate
SMILESCOC(=O)C(C)(C)n1nc(C)c2c1OCC[C@@H](C)Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C18H23F3N6O3/c1-9-6-7-30-14-12(10(2)26-27(14)17(3,4)15(28)29-5)24-16-22-8-11(18(19,20)21)13(23-9)25-16/h8-9H,6-7H2,1-5H3,(H2,22,23,24,25)/t9-/m1/s1
InChIKeyCETAXSRNZUNVPS-SECBINFHSA-N
XLogP3.23
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 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-methylpropanoate with MolForge

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Related Compounds

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
US11214565, Example D-120
CID 140943291
(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
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
(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
1'',3''-dimethyl-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 170394888
(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-methylpropan-1-ol
CID 170396601
(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-methylpropan-1-ol
CID 170396603

Frequently Asked Questions

What is the IUPAC name of methyl 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-methylpropanoate?
The IUPAC name of methyl 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-methylpropanoate (CID 170394632) is methyl 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-methylpropanoate.
What is the SMILES notation for methyl 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-methylpropanoate?
The canonical SMILES for methyl 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-methylpropanoate is COC(=O)C(C)(C)n1nc(C)c2c1OCC[C@@H](C)Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of methyl 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-methylpropanoate?
The InChIKey is CETAXSRNZUNVPS-SECBINFHSA-N. The full InChI is InChI=1S/C18H23F3N6O3/c1-9-6-7-30-14-12(10(2)26-27(14)17(3,4)15(28)29-5)24-16-22-8-11(18(19,20)21)13(23-9)25-16/h8-9H,6-7H2,1-5H3,(H2,22,23,24,25)/t9-/m1/s1.
What are the key properties of methyl 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-methylpropanoate?
methyl 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-methylpropanoate has a molecular weight of 428.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-methylpropanoate is sourced from PubChem (CID 170394632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).