methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate

C18H27NO3 — CID 135004127

IUPACmethyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
SMILESCOC(=O)N1C2C=CC1C1CCCCCCCCCC2C1=O
InChIInChI=1S/C18H27NO3/c1-22-18(21)19-15-11-12-16(19)14-10-8-6-4-2-3-5-7-9-13(15)17(14)20/h11-16H,2-10H2,1H3
InChIKeyKQKSOJWXSFHSFB-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.70
Rot. Bonds

About methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate

methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate (PubChem CID 135004127) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate.

Molecular Properties

Compound Namemethyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
PubChem CID135004127
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
SMILESCOC(=O)N1C2C=CC1C1CCCCCCCCCC2C1=O
InChIInChI=1S/C18H27NO3/c1-22-18(21)19-15-11-12-16(19)14-10-8-6-4-2-3-5-7-9-13(15)17(14)20/h11-16H,2-10H2,1H3
InChIKeyKQKSOJWXSFHSFB-UHFFFAOYSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate?
The IUPAC name of methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate (CID 135004127) is methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate.
What is the SMILES notation for methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate?
The canonical SMILES for methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate is COC(=O)N1C2C=CC1C1CCCCCCCCCC2C1=O.
What is the InChIKey of methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate?
The InChIKey is KQKSOJWXSFHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-22-18(21)19-15-11-12-16(19)14-10-8-6-4-2-3-5-7-9-13(15)17(14)20/h11-16H,2-10H2,1H3.
What are the key properties of methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate?
methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate is sourced from PubChem (CID 135004127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).