12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione

C22H13NO3 — CID 12067049

IUPAC12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione
SMILESCC(=O)c1c2c(c3ccc4ccccc4n13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H13NO3/c1-12(24)20-19-18(21(25)14-7-3-4-8-15(14)22(19)26)17-11-10-13-6-2-5-9-16(13)23(17)20/h2-11H,1H3
InChIKeyGFYFFICLUYRDKF-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.07
Rot. Bonds1

About 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione

12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione (PubChem CID 12067049) has the molecular formula C22H13NO3 and a molecular weight of 339.35 g/mol. Its IUPAC name is 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione.

Molecular Properties

Compound Name12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione
PubChem CID12067049
Molecular FormulaC22H13NO3
Molecular Weight339.35 g/mol
Exact Mass339.09
IUPAC Name12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione
SMILESCC(=O)c1c2c(c3ccc4ccccc4n13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H13NO3/c1-12(24)20-19-18(21(25)14-7-3-4-8-15(14)22(19)26)17-11-10-13-6-2-5-9-16(13)23(17)20/h2-11H,1H3
InChIKeyGFYFFICLUYRDKF-UHFFFAOYSA-N
XLogP4.07
TPSA55.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione with MolForge

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Related Compounds

11-benzoyl-12-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaen-3-one
CID 102155809
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
6-benzoylnaphtho[2,3-a]indolizine-7,12-dione
CID 12067040
methyl 1-acetylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 821571
dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
1-(triazolo[1,5-a]quinolin-3-yl)ethanone
CID 121013367
(2,4-dibenzyl-1-oxobenzo[f]quinolizin-3-yl) acetate
CID 110273596
3-acetyl-1-methylbenzo[f]indazole-4,9-dione
CID 101064119
(2-oxoquinolin-1-yl) acetate
CID 21299138
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
3λ4-thia-12-aza-11-borapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1,4,6,8,10,13,15,17,19-nonaene 3-oxide
CID 145216962
N-(4-acetyl-9,10-dioxoanthracen-1-yl)acetamide
CID 165362960

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione?
The IUPAC name of 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione (CID 12067049) is 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione.
What is the SMILES notation for 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione?
The canonical SMILES for 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione is CC(=O)c1c2c(c3ccc4ccccc4n13)C(=O)c1ccccc1C2=O.
What is the InChIKey of 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione?
The InChIKey is GFYFFICLUYRDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO3/c1-12(24)20-19-18(21(25)14-7-3-4-8-15(14)22(19)26)17-11-10-13-6-2-5-9-16(13)23(17)20/h2-11H,1H3.
What are the key properties of 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione?
12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione has a molecular weight of 339.35 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-13-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1,4,6,8,11,14,16,18,20-nonaene-3,10-dione is sourced from PubChem (CID 12067049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).