12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C16H9NO3 — CID 685423

IUPAC12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O
InChIInChI=1S/C16H9NO3/c1-8(18)9-6-7-12-13-14(9)17-20-16(13)11-5-3-2-4-10(11)15(12)19/h2-7H,1H3
InChIKeyUICMTKUSESHZNZ-UHFFFAOYSA-N
MW263.25 g/mol
LogP3.24
Rot. Bonds1

About 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 685423) has the molecular formula C16H9NO3 and a molecular weight of 263.25 g/mol. Its IUPAC name is 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID685423
Molecular FormulaC16H9NO3
Molecular Weight263.25 g/mol
Exact Mass263.06
IUPAC Name12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O
InChIInChI=1S/C16H9NO3/c1-8(18)9-6-7-12-13-14(9)17-20-16(13)11-5-3-2-4-10(11)15(12)19/h2-7H,1H3
InChIKeyUICMTKUSESHZNZ-UHFFFAOYSA-N
XLogP3.24
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Analyze 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 685423) is 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is CC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O.
What is the InChIKey of 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is UICMTKUSESHZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO3/c1-8(18)9-6-7-12-13-14(9)17-20-16(13)11-5-3-2-4-10(11)15(12)19/h2-7H,1H3.
What are the key properties of 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 263.25 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 685423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).