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

C20H19F4N3O2 — CID 146385472

IUPAC2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC2CCC1O2
InChIInChI=1S/C20H19F4N3O2/c1-28-16-9-15-13(8-14(16)21)12-4-5-25-19(20(22,23)24)18(12)27(15)7-6-26-10-11-2-3-17(26)29-11/h4-5,8-9,11,17H,2-3,6-7,10H2,1H3
InChIKeyHQBQIMIENUGSQE-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.18
Rot. Bonds4

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

2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane (PubChem CID 146385472) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane
PubChem CID146385472
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Name2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC2CCC1O2
InChIInChI=1S/C20H19F4N3O2/c1-28-16-9-15-13(8-14(16)21)12-4-5-25-19(20(22,23)24)18(12)27(15)7-6-26-10-11-2-3-17(26)29-11/h4-5,8-9,11,17H,2-3,6-7,10H2,1H3
InChIKeyHQBQIMIENUGSQE-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane (CID 146385472) is 2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane is COc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1CC2CCC1O2.
What is the InChIKey of 2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane?
The InChIKey is HQBQIMIENUGSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-28-16-9-15-13(8-14(16)21)12-4-5-25-19(20(22,23)24)18(12)27(15)7-6-26-10-11-2-3-17(26)29-11/h4-5,8-9,11,17H,2-3,6-7,10H2,1H3.
What are the key properties of 2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane?
2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane has a molecular weight of 409.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-7-oxa-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 146385472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).