ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one

C20H25NO2 — CID 145209220

IUPACethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESCC.O=C1C=C2C(c3ccccc3)=CCN3CCCCC3C2O1
InChIInChI=1S/C18H19NO2.C2H6/c20-17-12-15-14(13-6-2-1-3-7-13)9-11-19-10-5-4-8-16(19)18(15)21-17;1-2/h1-3,6-7,9,12,16,18H,4-5,8,10-11H2;1-2H3
InChIKeyFVSSCVBJFQBJCQ-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.82
Rot. Bonds1

About ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one

ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (PubChem CID 145209220) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.

Molecular Properties

Compound Nameethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
PubChem CID145209220
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESCC.O=C1C=C2C(c3ccccc3)=CCN3CCCCC3C2O1
InChIInChI=1S/C18H19NO2.C2H6/c20-17-12-15-14(13-6-2-1-3-7-13)9-11-19-10-5-4-8-16(19)18(15)21-17;1-2/h1-3,6-7,9,12,16,18H,4-5,8,10-11H2;1-2H3
InChIKeyFVSSCVBJFQBJCQ-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The IUPAC name of ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (CID 145209220) is ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.
What is the SMILES notation for ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The canonical SMILES for ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is CC.O=C1C=C2C(c3ccccc3)=CCN3CCCCC3C2O1.
What is the InChIKey of ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The InChIKey is FVSSCVBJFQBJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.C2H6/c20-17-12-15-14(13-6-2-1-3-7-13)9-11-19-10-5-4-8-16(19)18(15)21-17;1-2/h1-3,6-7,9,12,16,18H,4-5,8,10-11H2;1-2H3.
What are the key properties of ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one has a molecular weight of 311.43 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-phenyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is sourced from PubChem (CID 145209220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).