14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

C18H14ClF3N8O2 — CID 171084861

IUPAC14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESCc1c2c(nn1-c1cccnc1OC(F)(F)F)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H14ClF3N8O2/c1-9-12-16(28-30(9)11-4-2-5-23-15(11)32-18(20,21)22)31-7-3-6-29-14-10(13(19)27-29)8-24-17(25-12)26-14/h2,4-5,8H,3,6-7H2,1H3,(H,24,25,26)
InChIKeyHHNYAGQNGCJGQR-UHFFFAOYSA-N
MW466.81 g/mol
LogP3.79
Rot. Bonds2

About 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (PubChem CID 171084861) has the molecular formula C18H14ClF3N8O2 and a molecular weight of 466.81 g/mol. Its IUPAC name is 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.

Molecular Properties

Compound Name14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
PubChem CID171084861
Molecular FormulaC18H14ClF3N8O2
Molecular Weight466.81 g/mol
Exact Mass466.09
IUPAC Name14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESCc1c2c(nn1-c1cccnc1OC(F)(F)F)OCCCn1nc(Cl)c3cnc(nc31)N2
InChIInChI=1S/C18H14ClF3N8O2/c1-9-12-16(28-30(9)11-4-2-5-23-15(11)32-18(20,21)22)31-7-3-6-29-14-10(13(19)27-29)8-24-17(25-12)26-14/h2,4-5,8H,3,6-7H2,1H3,(H,24,25,26)
InChIKeyHHNYAGQNGCJGQR-UHFFFAOYSA-N
XLogP3.79
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The IUPAC name of 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (CID 171084861) is 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.
What is the SMILES notation for 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The canonical SMILES for 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is Cc1c2c(nn1-c1cccnc1OC(F)(F)F)OCCCn1nc(Cl)c3cnc(nc31)N2.
What is the InChIKey of 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The InChIKey is HHNYAGQNGCJGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N8O2/c1-9-12-16(28-30(9)11-4-2-5-23-15(11)32-18(20,21)22)31-7-3-6-29-14-10(13(19)27-29)8-24-17(25-12)26-14/h2,4-5,8H,3,6-7H2,1H3,(H,24,25,26).
What are the key properties of 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene has a molecular weight of 466.81 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-4-methyl-5-[2-(trifluoromethoxy)-3-pyridinyl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is sourced from PubChem (CID 171084861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).