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

C21H21F4N3O2 — CID 146373077

IUPAC8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1C2CCC1COC2
InChIInChI=1S/C21H21F4N3O2/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
InChIKeyGIRSUAZVKQHXAF-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.22
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

8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 146373077) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 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.

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
PubChem CID146373077
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
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
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1C2CCC1COC2
InChIInChI=1S/C21H21F4N3O2/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
InChIKeyGIRSUAZVKQHXAF-UHFFFAOYSA-N
XLogP4.22
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.22
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 with MolForge

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Related Compounds

9-Methoxy-6H-indolo(3,2,1-de)(1,5)naphthyridin-6-one
CID 9881423
4-(7-Methoxy-1-(Trifluoromethyl)-9h-Pyrido[3,4-B]indol-9-Yl)butan-1-Amine
CID 54613080
4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide
CID 139520309
N-butylharmine
CID 486624
7-Methoxy-1,2-dimethyl-2H-pyrido(3,4-b)indole
CID 160853
N-Ethylharmine
CID 486623
2-(7-Methoxy-1-methyl-9H-pyrido[3,4-b]indol-9-yl)acetonitrile
CID 9881447
1-Methyl-7-benzyloxy-beta-carboline
CID 9882402
4,5-Diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 10076856
7-(4,4,4-Trifluorobutoxy)-1-methyl-beta-carboline
CID 50994008
7-(Pyridin-3-ylmethoxy)-1-methyl-beta-carboline
CID 53316832
7-(Phenethoxy)-1-methyl-beta-carboline
CID 53322103

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?
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 (CID 146373077) 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.
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?
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 is COc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCN1C2CCC1COC2.
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?
The InChIKey is GIRSUAZVKQHXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2/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.
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?
8-[2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 423.41 g/mol, XLogP of 4.22, 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 is sourced from PubChem (CID 146373077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).