(3R,6R)-18-chloro-10-methyl-12-(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

C14H14ClF3N6O — CID 170394784

IUPAC(3R,6R)-18-chloro-10-methyl-12-(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(C(F)(F)F)c2c1OC[C@@H]1CC[C@H]1Nc1nc(ncc1Cl)N2
InChIInChI=1S/C14H14ClF3N6O/c1-24-12-9(10(23-24)14(16,17)18)21-13-19-4-7(15)11(22-13)20-8-3-2-6(8)5-25-12/h4,6,8H,2-3,5H2,1H3,(H2,19,20,21,22)/t6-,8+/m0/s1
InChIKeyUYYIHQDJOBNREG-POYBYMJQSA-N
MW374.75 g/mol
LogP3.21
Rot. Bonds

About (3R,6R)-18-chloro-10-methyl-12-(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

(3R,6R)-18-chloro-10-methyl-12-(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 170394784) has the molecular formula C14H14ClF3N6O and a molecular weight of 374.75 g/mol. Its IUPAC name is (3R,6R)-18-chloro-10-methyl-12-(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 Name(3R,6R)-18-chloro-10-methyl-12-(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 CID170394784
Molecular FormulaC14H14ClF3N6O
Molecular Weight374.75 g/mol
Exact Mass374.09
IUPAC Name(3R,6R)-18-chloro-10-methyl-12-(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(C(F)(F)F)c2c1OC[C@@H]1CC[C@H]1Nc1nc(ncc1Cl)N2
InChIInChI=1S/C14H14ClF3N6O/c1-24-12-9(10(23-24)14(16,17)18)21-13-19-4-7(15)11(22-13)20-8-3-2-6(8)5-25-12/h4,6,8H,2-3,5H2,1H3,(H2,19,20,21,22)/t6-,8+/m0/s1
InChIKeyUYYIHQDJOBNREG-POYBYMJQSA-N
XLogP3.21
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,6R)-18-chloro-10-methyl-12-(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

US11578061, Example 154
CID 165385780
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
(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
(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
(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-((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)-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

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-18-chloro-10-methyl-12-(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 (3R,6R)-18-chloro-10-methyl-12-(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 170394784) is (3R,6R)-18-chloro-10-methyl-12-(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 (3R,6R)-18-chloro-10-methyl-12-(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 (3R,6R)-18-chloro-10-methyl-12-(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(C(F)(F)F)c2c1OC[C@@H]1CC[C@H]1Nc1nc(ncc1Cl)N2.
What is the InChIKey of (3R,6R)-18-chloro-10-methyl-12-(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 UYYIHQDJOBNREG-POYBYMJQSA-N. The full InChI is InChI=1S/C14H14ClF3N6O/c1-24-12-9(10(23-24)14(16,17)18)21-13-19-4-7(15)11(22-13)20-8-3-2-6(8)5-25-12/h4,6,8H,2-3,5H2,1H3,(H2,19,20,21,22)/t6-,8+/m0/s1.
What are the key properties of (3R,6R)-18-chloro-10-methyl-12-(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?
(3R,6R)-18-chloro-10-methyl-12-(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 374.75 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-18-chloro-10-methyl-12-(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 170394784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).