(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol

C17H14F3NO2 — CID 90856034

IUPAC(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2[C@H]2C[C@H]21
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)7-2-1-3-8(4-7)21-15(22)13-11-6-12(10-5-9(10)11)14(13)16(21)23/h1-4,9-12,22-23H,5-6H2/t9-,10+,11-,12+
InChIKeyMJXNCNSSUNHKIS-BKUVIOGVSA-N
MW321.30 g/mol
LogP4.13
Rot. Bonds1

About (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol

(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol (PubChem CID 90856034) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
PubChem CID90856034
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2[C@H]2C[C@H]21
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)7-2-1-3-8(4-7)21-15(22)13-11-6-12(10-5-9(10)11)14(13)16(21)23/h1-4,9-12,22-23H,5-6H2/t9-,10+,11-,12+
InChIKeyMJXNCNSSUNHKIS-BKUVIOGVSA-N
XLogP4.13
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol (CID 90856034) is (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2[C@H]2C[C@H]21.
What is the InChIKey of (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
The InChIKey is MJXNCNSSUNHKIS-BKUVIOGVSA-N. The full InChI is InChI=1S/C17H14F3NO2/c18-17(19,20)7-2-1-3-8(4-7)21-15(22)13-11-6-12(10-5-9(10)11)14(13)16(21)23/h1-4,9-12,22-23H,5-6H2/t9-,10+,11-,12+.
What are the key properties of (1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol?
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol has a molecular weight of 321.30 g/mol, XLogP of 4.13, 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-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol is sourced from PubChem (CID 90856034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).