(3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene

C15H17F3N6O — CID 170395063

IUPAC(3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene
SMILESCc1nn(C)c2c1OCC1CC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C15H17F3N6O/c1-7-11-13(24(2)23-7)22-14-19-5-9(15(16,17)18)12(21-14)20-10-4-3-8(10)6-25-11/h5,8,10H,3-4,6H2,1-2H3,(H2,19,20,21,22)/t8?,10-/m1/s1
InChIKeyUCWHKKBTQRZNQJ-LHIURRSHSA-N
MW354.34 g/mol
LogP2.86
Rot. Bonds

About (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene

(3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene (PubChem CID 170395063) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene.

Molecular Properties

Compound Name(3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene
PubChem CID170395063
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name(3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene
SMILESCc1nn(C)c2c1OCC1CC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C15H17F3N6O/c1-7-11-13(24(2)23-7)22-14-19-5-9(15(16,17)18)12(21-14)20-10-4-3-8(10)6-25-11/h5,8,10H,3-4,6H2,1-2H3,(H2,19,20,21,22)/t8?,10-/m1/s1
InChIKeyUCWHKKBTQRZNQJ-LHIURRSHSA-N
XLogP2.86
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene with MolForge

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Related Compounds

(3aR,15aR)-or (3aS,15aS)-11-cyclobutyl-13-methyl-6-(trifluoromethyl)-2,3,3a,4,10,11,15,15a-octahydro-5,9-(azeno)furo[3,2-k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170591799
(10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
CID 170396359
(11S)-4,6,11-trimethyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene
CID 170394917
(11R)-4,6,11-trimethyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene
CID 170394918
1'',3''-dimethyl-10''-(trifluoromethyl)-1'',7'',8'',14''-tetrahydro-5''H-spiro[cyclopropane-1,6''-[9,13](azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170395005
(R)-or (S)-1-cyclobutyl-3,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395060
(R)-or (S)-1-isopropyl-3,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395061
(R)-or (S)-1'',3'',7''-trimethyl-10''-(trifluoromethyl)-1'',7'',8'',14''-tetrahydro-5''H-spiro[cyclopropane-1,6''-[9,13](azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170395143
CID 170395145
CID 170395145
(R)-or (S)-3-cyclopropyl-1,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395146
(10aS,13aR)-or (10aR,13aS)-1,3-dimethyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395226
(R)-or (S)-butyl-7-methyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecin-3-yl)-2-methylpropanenitrile
CID 170395346

Frequently Asked Questions

What is the IUPAC name of (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene?
The IUPAC name of (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene (CID 170395063) is (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene.
What is the SMILES notation for (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene?
The canonical SMILES for (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene is Cc1nn(C)c2c1OCC1CC[C@H]1Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene?
The InChIKey is UCWHKKBTQRZNQJ-LHIURRSHSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-7-11-13(24(2)23-7)22-14-19-5-9(15(16,17)18)12(21-14)20-10-4-3-8(10)6-25-11/h5,8,10H,3-4,6H2,1-2H3,(H2,19,20,21,22)/t8?,10-/m1/s1.
What are the key properties of (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene?
(3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene has a molecular weight of 354.34 g/mol, XLogP of 2.86, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-10,12-dimethyl-18-(trifluoromethyl)-8-oxa-2,11,12,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),10,15,17-pentaene is sourced from PubChem (CID 170395063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).