(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C15H11FN2O4 — CID 91073988

IUPAC(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1F
InChIInChI=1S/C15H11FN2O4/c16-10-4-3-9(6-11(10)18(21)22)17-14(19)12-7-1-2-8(5-7)13(12)15(17)20/h1-4,6-8,19-20H,5H2/t7-,8+
InChIKeyZUSKVNCHMUEQPA-OCAPTIKFSA-N
MW302.26 g/mol
LogP3.08
Rot. Bonds2

About (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91073988) has the molecular formula C15H11FN2O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91073988
Molecular FormulaC15H11FN2O4
Molecular Weight302.26 g/mol
Exact Mass302.07
IUPAC Name(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESO=[N+]([O-])c1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1F
InChIInChI=1S/C15H11FN2O4/c16-10-4-3-9(6-11(10)18(21)22)17-14(19)12-7-1-2-8(5-7)13(12)15(17)20/h1-4,6-8,19-20H,5H2/t7-,8+
InChIKeyZUSKVNCHMUEQPA-OCAPTIKFSA-N
XLogP3.08
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.08
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'}

Analyze (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91423675
1-(2-Fluoro-5-nitrophenyl)-3-(iodomethyl)pyrrole-2,5-diol
CID 53991480
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
2-(2-Fluoro-5-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54264648
2-[1-(2-Fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
CID 54282455
3-(Fluoromethyl)-1-(2-fluoro-5-nitrophenyl)pyrrole-2,5-diol
CID 54538777
(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90733532
5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
CID 90776264
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide
CID 90810707
(1R,7R,8S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90855292
4-(4-Fluoro-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909999

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91073988) is (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is O=[N+]([O-])c1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1F.
What is the InChIKey of (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is ZUSKVNCHMUEQPA-OCAPTIKFSA-N. The full InChI is InChI=1S/C15H11FN2O4/c16-10-4-3-9(6-11(10)18(21)22)17-14(19)12-7-1-2-8(5-7)13(12)15(17)20/h1-4,6-8,19-20H,5H2/t7-,8+.
What are the key properties of (1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 302.26 g/mol, XLogP of 3.08, 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[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91073988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).