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

C21H27NO2 — CID 145209230

IUPACethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESCC.Cc1cccc(C2=CCN3CCCCC3C3OC(=O)C=C23)c1
InChIInChI=1S/C19H21NO2.C2H6/c1-13-5-4-6-14(11-13)15-8-10-20-9-3-2-7-17(20)19-16(15)12-18(21)22-19;1-2/h4-6,8,11-12,17,19H,2-3,7,9-10H2,1H3;1-2H3
InChIKeyMSLSTJZKLNIHGV-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.12
Rot. Bonds1

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

ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (PubChem CID 145209230) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.

Molecular Properties

Compound Nameethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
PubChem CID145209230
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Nameethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESCC.Cc1cccc(C2=CCN3CCCCC3C3OC(=O)C=C23)c1
InChIInChI=1S/C19H21NO2.C2H6/c1-13-5-4-6-14(11-13)15-8-10-20-9-3-2-7-17(20)19-16(15)12-18(21)22-19;1-2/h4-6,8,11-12,17,19H,2-3,7,9-10H2,1H3;1-2H3
InChIKeyMSLSTJZKLNIHGV-UHFFFAOYSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The IUPAC name of ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (CID 145209230) is ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.
What is the SMILES notation for ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The canonical SMILES for ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is CC.Cc1cccc(C2=CCN3CCCCC3C3OC(=O)C=C23)c1.
What is the InChIKey of ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The InChIKey is MSLSTJZKLNIHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.C2H6/c1-13-5-4-6-14(11-13)15-8-10-20-9-3-2-7-17(20)19-16(15)12-18(21)22-19;1-2/h4-6,8,11-12,17,19H,2-3,7,9-10H2,1H3;1-2H3.
What are the key properties of ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one has a molecular weight of 325.45 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(3-methylphenyl)-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is sourced from PubChem (CID 145209230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).