4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile

C19H18N2O — CID 44550716

IUPAC4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2[C@@H]3CC[C@H]2CC2(CO2)C3)c2ccccc12
InChIInChI=1S/C19H18N2O/c20-11-13-5-8-18(17-4-2-1-3-16(13)17)21-14-6-7-15(21)10-19(9-14)12-22-19/h1-5,8,14-15H,6-7,9-10,12H2/t14-,15+,19?
InChIKeyJAFHNWRKQAWNCQ-RTHVDDQRSA-N
MW290.37 g/mol
LogP3.61
Rot. Bonds1

About 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile

4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile (PubChem CID 44550716) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile
PubChem CID44550716
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2[C@@H]3CC[C@H]2CC2(CO2)C3)c2ccccc12
InChIInChI=1S/C19H18N2O/c20-11-13-5-8-18(17-4-2-1-3-16(13)17)21-14-6-7-15(21)10-19(9-14)12-22-19/h1-5,8,14-15H,6-7,9-10,12H2/t14-,15+,19?
InChIKeyJAFHNWRKQAWNCQ-RTHVDDQRSA-N
XLogP3.61
TPSA39.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile (CID 44550716) is 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile is N#Cc1ccc(N2[C@@H]3CC[C@H]2CC2(CO2)C3)c2ccccc12.
What is the InChIKey of 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile?
The InChIKey is JAFHNWRKQAWNCQ-RTHVDDQRSA-N. The full InChI is InChI=1S/C19H18N2O/c20-11-13-5-8-18(17-4-2-1-3-16(13)17)21-14-6-7-15(21)10-19(9-14)12-22-19/h1-5,8,14-15H,6-7,9-10,12H2/t14-,15+,19?.
What are the key properties of 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile?
4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 44550716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).