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

C17H15F2NO2 — CID 91139252

IUPAC(1S,7R,8R,10S)-4-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(F)cc(F)c1)[C@@H]1CC[C@H]2[C@H]2C[C@H]21
InChIInChI=1S/C17H15F2NO2/c18-7-3-8(19)5-9(4-7)20-16(21)14-10-1-2-11(13-6-12(10)13)15(14)17(20)22/h3-5,10-13,21-22H,1-2,6H2/t10-,11+,12+,13-
InChIKeyUZTIBVAUZCUFNX-FNFFVJSTSA-N
MW303.31 g/mol
LogP3.78
Rot. Bonds1

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

(1S,7R,8R,10S)-4-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (PubChem CID 91139252) has the molecular formula C17H15F2NO2 and a molecular weight of 303.31 g/mol. Its IUPAC name is (1S,7R,8R,10S)-4-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
PubChem CID91139252
Molecular FormulaC17H15F2NO2
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(1S,7R,8R,10S)-4-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(F)cc(F)c1)[C@@H]1CC[C@H]2[C@H]2C[C@H]21
InChIInChI=1S/C17H15F2NO2/c18-7-3-8(19)5-9(4-7)20-16(21)14-10-1-2-11(13-6-12(10)13)15(14)17(20)22/h3-5,10-13,21-22H,1-2,6H2/t10-,11+,12+,13-
InChIKeyUZTIBVAUZCUFNX-FNFFVJSTSA-N
XLogP3.78
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,7R,8R,10S)-4-(3,5-difluorophenyl)-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
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-(5-Amino-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53833303
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
4-[4-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 54338771
5-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
CID 90687780
(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,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90694266

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,10S)-4-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (CID 91139252) is (1S,7R,8R,10S)-4-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1cc(F)cc(F)c1)[C@@H]1CC[C@H]2[C@H]2C[C@H]21.
What is the InChIKey of (1S,7R,8R,10S)-4-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The InChIKey is UZTIBVAUZCUFNX-FNFFVJSTSA-N. The full InChI is InChI=1S/C17H15F2NO2/c18-7-3-8(19)5-9(4-7)20-16(21)14-10-1-2-11(13-6-12(10)13)15(14)17(20)22/h3-5,10-13,21-22H,1-2,6H2/t10-,11+,12+,13-.
What are the key properties of (1S,7R,8R,10S)-4-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
(1S,7R,8R,10S)-4-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol has a molecular weight of 303.31 g/mol, XLogP of 3.78, 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-(3,5-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is sourced from PubChem (CID 91139252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).