1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile

C17H18N2O — CID 171974692

IUPAC1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C3=CC4COCC(C3)N4)c2)CC1
InChIInChI=1S/C17H18N2O/c18-11-17(4-5-17)14-3-1-2-12(6-14)13-7-15-9-20-10-16(8-13)19-15/h1-3,6-7,15-16,19H,4-5,8-10H2
InChIKeyLPOMAFDBWOSHDZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.39
Rot. Bonds2

About 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile

1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 171974692) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile
PubChem CID171974692
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C3=CC4COCC(C3)N4)c2)CC1
InChIInChI=1S/C17H18N2O/c18-11-17(4-5-17)14-3-1-2-12(6-14)13-7-15-9-20-10-16(8-13)19-15/h1-3,6-7,15-16,19H,4-5,8-10H2
InChIKeyLPOMAFDBWOSHDZ-UHFFFAOYSA-N
XLogP2.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-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 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile (CID 171974692) is 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile is N#CC1(c2cccc(C3=CC4COCC(C3)N4)c2)CC1.
What is the InChIKey of 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is LPOMAFDBWOSHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-11-17(4-5-17)14-3-1-2-12(6-14)13-7-15-9-20-10-16(8-13)19-15/h1-3,6-7,15-16,19H,4-5,8-10H2.
What are the key properties of 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile?
1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 266.34 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171974692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).