N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine

C15H18N2O — CID 564702

IUPACN-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine
SMILESc1ccc(NC2=NC3C4CCC(C4)C3CO2)cc1
InChIInChI=1S/C15H18N2O/c1-2-4-12(5-3-1)16-15-17-14-11-7-6-10(8-11)13(14)9-18-15/h1-5,10-11,13-14H,6-9H2,(H,16,17)
InChIKeyXUPFAIKUGCPIHJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.90
Rot. Bonds1

About N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine

N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine (PubChem CID 564702) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine.

Molecular Properties

Compound NameN-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine
PubChem CID564702
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC NameN-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine
SMILESc1ccc(NC2=NC3C4CCC(C4)C3CO2)cc1
InChIInChI=1S/C15H18N2O/c1-2-4-12(5-3-1)16-15-17-14-11-7-6-10(8-11)13(14)9-18-15/h1-5,10-11,13-14H,6-9H2,(H,16,17)
InChIKeyXUPFAIKUGCPIHJ-UHFFFAOYSA-N
XLogP2.90
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine?
The IUPAC name of N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine (CID 564702) is N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine.
What is the SMILES notation for N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine?
The canonical SMILES for N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine is c1ccc(NC2=NC3C4CCC(C4)C3CO2)cc1.
What is the InChIKey of N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine?
The InChIKey is XUPFAIKUGCPIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-4-12(5-3-1)16-15-17-14-11-7-6-10(8-11)13(14)9-18-15/h1-5,10-11,13-14H,6-9H2,(H,16,17).
What are the key properties of N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine?
N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine has a molecular weight of 242.32 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine is sourced from PubChem (CID 564702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).