5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C20H19F4N3O2 — CID 146373052

IUPAC5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC2CC1CO2
InChIInChI=1S/C20H19F4N3O2/c1-28-17-8-16-14(7-15(17)21)13-2-3-25-19(20(22,23)24)18(13)27(16)5-4-26-9-12-6-11(26)10-29-12/h2-3,7-8,11-12H,4-6,9-10H2,1H3
InChIKeySPFIKZTUEILTFD-UHFFFAOYSA-N
MW409.38 g/mol
LogP3.83
Rot. Bonds4

About 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 146373052) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID146373052
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Name5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC2CC1CO2
InChIInChI=1S/C20H19F4N3O2/c1-28-17-8-16-14(7-15(17)21)13-2-3-25-19(20(22,23)24)18(13)27(16)5-4-26-9-12-6-11(26)10-29-12/h2-3,7-8,11-12H,4-6,9-10H2,1H3
InChIKeySPFIKZTUEILTFD-UHFFFAOYSA-N
XLogP3.83
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 146373052) is 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC2CC1CO2.
What is the InChIKey of 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is SPFIKZTUEILTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-28-17-8-16-14(7-15(17)21)13-2-3-25-19(20(22,23)24)18(13)27(16)5-4-26-9-12-6-11(26)10-29-12/h2-3,7-8,11-12H,4-6,9-10H2,1H3.
What are the key properties of 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 409.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 146373052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).