5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile

C16H11FN2O2 — CID 90776264

IUPAC5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1F
InChIInChI=1S/C16H11FN2O2/c17-12-4-3-11(6-10(12)7-18)19-15(20)13-8-1-2-9(5-8)14(13)16(19)21/h1-4,6,8-9,20-21H,5H2/t8-,9+
InChIKeySVXONUWJJPMANB-DTORHVGOSA-N
MW282.27 g/mol
LogP3.04
Rot. Bonds1

About 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile

5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile (PubChem CID 90776264) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
PubChem CID90776264
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1F
InChIInChI=1S/C16H11FN2O2/c17-12-4-3-11(6-10(12)7-18)19-15(20)13-8-1-2-9(5-8)14(13)16(19)21/h1-4,6,8-9,20-21H,5H2/t8-,9+
InChIKeySVXONUWJJPMANB-DTORHVGOSA-N
XLogP3.04
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-Fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
CID 54036038
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
4-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile
CID 54145789
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
2-[1-(2-Fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
CID 54351480
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)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90733532
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
4-[3,5-Bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90786958
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
5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile
CID 90852053

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile (CID 90776264) is 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile is N#Cc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1F.
What is the InChIKey of 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile?
The InChIKey is SVXONUWJJPMANB-DTORHVGOSA-N. The full InChI is InChI=1S/C16H11FN2O2/c17-12-4-3-11(6-10(12)7-18)19-15(20)13-8-1-2-9(5-8)14(13)16(19)21/h1-4,6,8-9,20-21H,5H2/t8-,9+.
What are the key properties of 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile?
5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile has a molecular weight of 282.27 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 90776264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).