(1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol

C18H15F4NO2 — CID 90955561

IUPAC(1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)ccc1F)[C@@H]1CC[C@H]2[C@H]2C[C@H]21
InChIInChI=1S/C18H15F4NO2/c19-12-4-1-7(18(20,21)22)5-13(12)23-16(24)14-8-2-3-9(11-6-10(8)11)15(14)17(23)25/h1,4-5,8-11,24-25H,2-3,6H2/t8-,9+,10+,11-
InChIKeyGNNCRQSIUQTKTE-CKIJPRSSSA-N
MW353.32 g/mol
LogP4.66
Rot. Bonds1

About (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol

(1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (PubChem CID 90955561) has the molecular formula C18H15F4NO2 and a molecular weight of 353.32 g/mol. Its IUPAC name is (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
PubChem CID90955561
Molecular FormulaC18H15F4NO2
Molecular Weight353.32 g/mol
Exact Mass353.10
IUPAC Name(1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)ccc1F)[C@@H]1CC[C@H]2[C@H]2C[C@H]21
InChIInChI=1S/C18H15F4NO2/c19-12-4-1-7(18(20,21)22)5-13(12)23-16(24)14-8-2-3-9(11-6-10(8)11)15(14)17(23)25/h1,4-5,8-11,24-25H,2-3,6H2/t8-,9+,10+,11-
InChIKeyGNNCRQSIUQTKTE-CKIJPRSSSA-N
XLogP4.66
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol with MolForge

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
17-(2,3,4,5,6-Pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123242163
17-(3,5-Difluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123298077
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
17-(2,4,6-Trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123627757
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,12-triene-3,5-diol
CID 53723456
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
2-[3,5-Bis(trifluoromethyl)phenyl]-5-methyl-4,7-dihydroisoindole-1,3-diol
CID 54026611
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (CID 90955561) is (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1cc(C(F)(F)F)ccc1F)[C@@H]1CC[C@H]2[C@H]2C[C@H]21.
What is the InChIKey of (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The InChIKey is GNNCRQSIUQTKTE-CKIJPRSSSA-N. The full InChI is InChI=1S/C18H15F4NO2/c19-12-4-1-7(18(20,21)22)5-13(12)23-16(24)14-8-2-3-9(11-6-10(8)11)15(14)17(23)25/h1,4-5,8-11,24-25H,2-3,6H2/t8-,9+,10+,11-.
What are the key properties of (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
(1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol has a molecular weight of 353.32 g/mol, XLogP of 4.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is sourced from PubChem (CID 90955561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).