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

C17H19F3N6O — CID 170394718

IUPAC12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene
SMILESCn1nc(C2CC2)c2c1OCC1CCC1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C17H19F3N6O/c1-26-15-13(12(25-26)8-2-3-8)23-16-21-6-10(17(18,19)20)14(24-16)22-11-5-4-9(11)7-27-15/h6,8-9,11H,2-5,7H2,1H3,(H2,21,22,23,24)
InChIKeyBAQIJVXYAJDDDC-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.43
Rot. Bonds1

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

12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene (PubChem CID 170394718) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene.

Molecular Properties

Compound Name12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene
PubChem CID170394718
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene
SMILESCn1nc(C2CC2)c2c1OCC1CCC1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C17H19F3N6O/c1-26-15-13(12(25-26)8-2-3-8)23-16-21-6-10(17(18,19)20)14(24-16)22-11-5-4-9(11)7-27-15/h6,8-9,11H,2-5,7H2,1H3,(H2,21,22,23,24)
InChIKeyBAQIJVXYAJDDDC-UHFFFAOYSA-N
XLogP3.43
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US11780851, Example 7
CID 169284138
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
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
1-((10aR,12aR)-3-cyclopropyl-8-(trifluoromethyl)-10,10a,11,12,12a,13-hexahydro-5,9-(azeno)cyclobuta[k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropan-2-ol
CID 170394882
(10aR,12aR)-3-isopropyl-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]triazacyclotridecine
CID 170394885
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)-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
(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 12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene?
The IUPAC name of 12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene (CID 170394718) is 12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene.
What is the SMILES notation for 12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene?
The canonical SMILES for 12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene is Cn1nc(C2CC2)c2c1OCC1CCC1Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of 12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene?
The InChIKey is BAQIJVXYAJDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O/c1-26-15-13(12(25-26)8-2-3-8)23-16-21-6-10(17(18,19)20)14(24-16)22-11-5-4-9(11)7-27-15/h6,8-9,11H,2-5,7H2,1H3,(H2,21,22,23,24).
What are the key properties of 12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene?
12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene has a molecular weight of 380.37 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclopropyl-10-methyl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene is sourced from PubChem (CID 170394718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).