5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile

C17H13FN2O3 — CID 90771776

IUPAC5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)ccc1F
InChIInChI=1S/C17H13FN2O3/c18-12-4-2-10(5-9(12)7-19)20-16(22)14-8-1-3-11(13(21)6-8)15(14)17(20)23/h2,4-5,8,11,22-23H,1,3,6H2/t8-,11+/m0/s1
InChIKeyBUQGNYDOBOCLPK-GZMMTYOYSA-N
MW312.30 g/mol
LogP2.83
Rot. Bonds1

About 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile

5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile (PubChem CID 90771776) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile
PubChem CID90771776
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)ccc1F
InChIInChI=1S/C17H13FN2O3/c18-12-4-2-10(5-9(12)7-19)20-16(22)14-8-1-3-11(13(21)6-8)15(14)17(20)23/h2,4-5,8,11,22-23H,1,3,6H2/t8-,11+/m0/s1
InChIKeyBUQGNYDOBOCLPK-GZMMTYOYSA-N
XLogP2.83
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile (CID 90771776) is 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile is N#Cc1cc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)ccc1F.
What is the InChIKey of 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile?
The InChIKey is BUQGNYDOBOCLPK-GZMMTYOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c18-12-4-2-10(5-9(12)7-19)20-16(22)14-8-1-3-11(13(21)6-8)15(14)17(20)23/h2,4-5,8,11,22-23H,1,3,6H2/t8-,11+/m0/s1.
What are the key properties of 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile?
5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile has a molecular weight of 312.30 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 90771776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).