8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride

C21H22ClF4N3O2 — CID 146373076

IUPAC8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1C2CCC1COC2.Cl
InChIInChI=1S/C21H21F4N3O2.ClH/c1-29-18-9-17-15(8-16(18)22)14-4-5-26-20(21(23,24)25)19(14)28(17)7-6-27-12-2-3-13(27)11-30-10-12;/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3;1H
InChIKeyVWJNDPREEOJFLA-UHFFFAOYSA-N
MW459.87 g/mol
LogP4.64
Rot. Bonds4

About 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride

8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 146373076) has the molecular formula C21H22ClF4N3O2 and a molecular weight of 459.87 g/mol. Its IUPAC name is 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID146373076
Molecular FormulaC21H22ClF4N3O2
Molecular Weight459.87 g/mol
Exact Mass459.13
IUPAC Name8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1C2CCC1COC2.Cl
InChIInChI=1S/C21H21F4N3O2.ClH/c1-29-18-9-17-15(8-16(18)22)14-4-5-26-20(21(23,24)25)19(14)28(17)7-6-27-12-2-3-13(27)11-30-10-12;/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3;1H
InChIKeyVWJNDPREEOJFLA-UHFFFAOYSA-N
XLogP4.64
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.87
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride (CID 146373076) is 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride is COc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1C2CCC1COC2.Cl.
What is the InChIKey of 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is VWJNDPREEOJFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2.ClH/c1-29-18-9-17-15(8-16(18)22)14-4-5-26-20(21(23,24)25)19(14)28(17)7-6-27-12-2-3-13(27)11-30-10-12;/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3;1H.
What are the key properties of 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride?
8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 459.87 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 146373076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).