3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C18H19NO — CID 72545532

IUPAC3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCC1Oc2cccc3c2N(CCC3)C1c1ccccc1
InChIInChI=1S/C18H19NO/c1-13-17(14-7-3-2-4-8-14)19-12-6-10-15-9-5-11-16(20-13)18(15)19/h2-5,7-9,11,13,17H,6,10,12H2,1H3
InChIKeyHIWVSHNIGVRRJU-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.96
Rot. Bonds1

About 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 72545532) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID72545532
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCC1Oc2cccc3c2N(CCC3)C1c1ccccc1
InChIInChI=1S/C18H19NO/c1-13-17(14-7-3-2-4-8-14)19-12-6-10-15-9-5-11-16(20-13)18(15)19/h2-5,7-9,11,13,17H,6,10,12H2,1H3
InChIKeyHIWVSHNIGVRRJU-UHFFFAOYSA-N
XLogP3.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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7-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10573576
7-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
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CID 10924369
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 72545532) is 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is CC1Oc2cccc3c2N(CCC3)C1c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is HIWVSHNIGVRRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-17(14-7-3-2-4-8-14)19-12-6-10-15-9-5-11-16(20-13)18(15)19/h2-5,7-9,11,13,17H,6,10,12H2,1H3.
What are the key properties of 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 265.36 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 72545532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).