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

C25H22F3NO4 — CID 91031780

IUPAC(1S,7R,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1-n1c(O)c2c(c1O)[C@@H]1CC[C@H]2[C@H]2CC12
InChIInChI=1S/C25H22F3NO4/c1-32-19-4-2-3-5-20(19)33-18-9-6-12(25(26,27)28)10-17(18)29-23(30)21-13-7-8-14(16-11-15(13)16)22(21)24(29)31/h2-6,9-10,13-16,30-31H,7-8,11H2,1H3/t13-,14+,15+,16?/m0/s1
InChIKeyGEDUTVSQGHSSSU-BZZKYOCZSA-N
MW457.45 g/mol
LogP6.32
Rot. Bonds4

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

(1S,7R,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (PubChem CID 91031780) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is (1S,7R,10S)-4-[2-(2-methoxyphenoxy)-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,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
PubChem CID91031780
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name(1S,7R,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESCOc1ccccc1Oc1ccc(C(F)(F)F)cc1-n1c(O)c2c(c1O)[C@@H]1CC[C@H]2[C@H]2CC12
InChIInChI=1S/C25H22F3NO4/c1-32-19-4-2-3-5-20(19)33-18-9-6-12(25(26,27)28)10-17(18)29-23(30)21-13-7-8-14(16-11-15(13)16)22(21)24(29)31/h2-6,9-10,13-16,30-31H,7-8,11H2,1H3/t13-,14+,15+,16?/m0/s1
InChIKeyGEDUTVSQGHSSSU-BZZKYOCZSA-N
XLogP6.32
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,7R,10S)-4-[2-(2-methoxyphenoxy)-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

(1S,7R,8R,10S)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90691785
(1R,7S,8S,10R)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90797945
(1R,7S,8S,10R)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91015500
(1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91538747
2-(2-Methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-quinone
CID 91898165

Frequently Asked Questions

What is the IUPAC name of (1S,7R,10S)-4-[2-(2-methoxyphenoxy)-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,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (CID 91031780) is (1S,7R,10S)-4-[2-(2-methoxyphenoxy)-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,10S)-4-[2-(2-methoxyphenoxy)-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,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is COc1ccccc1Oc1ccc(C(F)(F)F)cc1-n1c(O)c2c(c1O)[C@@H]1CC[C@H]2[C@H]2CC12.
What is the InChIKey of (1S,7R,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The InChIKey is GEDUTVSQGHSSSU-BZZKYOCZSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-32-19-4-2-3-5-20(19)33-18-9-6-12(25(26,27)28)10-17(18)29-23(30)21-13-7-8-14(16-11-15(13)16)22(21)24(29)31/h2-6,9-10,13-16,30-31H,7-8,11H2,1H3/t13-,14+,15+,16?/m0/s1.
What are the key properties of (1S,7R,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
(1S,7R,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol has a molecular weight of 457.45 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is sourced from PubChem (CID 91031780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).