4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

C18H16N2O — CID 45486116

IUPAC4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2[C@@H]3CC[C@@H]2CC(=O)C3)c2ccccc12
InChIInChI=1S/C18H16N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-14H,6-7,9-10H2/t13-,14-/m1/s1
InChIKeyGQSWLDCYPZRVFY-ZIAGYGMSSA-N
MW276.34 g/mol
LogP3.41
Rot. Bonds1

About 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (PubChem CID 45486116) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
PubChem CID45486116
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2[C@@H]3CC[C@@H]2CC(=O)C3)c2ccccc12
InChIInChI=1S/C18H16N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-14H,6-7,9-10H2/t13-,14-/m1/s1
InChIKeyGQSWLDCYPZRVFY-ZIAGYGMSSA-N
XLogP3.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (CID 45486116) is 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is N#Cc1ccc(N2[C@@H]3CC[C@@H]2CC(=O)C3)c2ccccc12.
What is the InChIKey of 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The InChIKey is GQSWLDCYPZRVFY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H16N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-14H,6-7,9-10H2/t13-,14-/m1/s1.
What are the key properties of 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 45486116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).