(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C16H13FN2O4 — CID 91573352

IUPAC(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)ccc1F
InChIInChI=1S/C16H13FN2O4/c17-11-6-5-10(7-12(11)19(22)23)18-15(20)13-8-1-2-9(4-3-8)14(13)16(18)21/h1-2,5-9,20-21H,3-4H2/t8-,9+
InChIKeyDBGXPGRHXBALBG-DTORHVGOSA-N
MW316.29 g/mol
LogP3.47
Rot. Bonds2

About (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 91573352) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID91573352
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)ccc1F
InChIInChI=1S/C16H13FN2O4/c17-11-6-5-10(7-12(11)19(22)23)18-15(20)13-8-1-2-9(4-3-8)14(13)16(18)21/h1-2,5-9,20-21H,3-4H2/t8-,9+
InChIKeyDBGXPGRHXBALBG-DTORHVGOSA-N
XLogP3.47
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
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
2-(4-Chloro-2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53708182
2-(5-Amino-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53833303
2-(2-Fluoro-5-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54264648
5-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
CID 90687780
(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
(1S,7R,8R,10S)-4-(2,3,4-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90727706
(1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90737542
2-(3,4-Difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90762354
(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 90812966

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 91573352) is (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is O=[N+]([O-])c1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)ccc1F.
What is the InChIKey of (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is DBGXPGRHXBALBG-DTORHVGOSA-N. The full InChI is InChI=1S/C16H13FN2O4/c17-11-6-5-10(7-12(11)19(22)23)18-15(20)13-8-1-2-9(4-3-8)14(13)16(18)21/h1-2,5-9,20-21H,3-4H2/t8-,9+.
What are the key properties of (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 316.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91573352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).