1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile

C18H20N2O2 — CID 171948603

IUPAC1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C(=O)C3CC4COCC(C3)N4)cc2)CC1
InChIInChI=1S/C18H20N2O2/c19-11-18(5-6-18)14-3-1-12(2-4-14)17(21)13-7-15-9-22-10-16(8-13)20-15/h1-4,13,15-16,20H,5-10H2
InChIKeyTXCHKZUPJATGSJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.19
Rot. Bonds3

About 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile

1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 171948603) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID171948603
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C(=O)C3CC4COCC(C3)N4)cc2)CC1
InChIInChI=1S/C18H20N2O2/c19-11-18(5-6-18)14-3-1-12(2-4-14)17(21)13-7-15-9-22-10-16(8-13)20-15/h1-4,13,15-16,20H,5-10H2
InChIKeyTXCHKZUPJATGSJ-UHFFFAOYSA-N
XLogP2.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile (CID 171948603) is 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(C(=O)C3CC4COCC(C3)N4)cc2)CC1.
What is the InChIKey of 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is TXCHKZUPJATGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-11-18(5-6-18)14-3-1-12(2-4-14)17(21)13-7-15-9-22-10-16(8-13)20-15/h1-4,13,15-16,20H,5-10H2.
What are the key properties of 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile?
1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171948603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).