10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione

C21H17NO2 — CID 102236507

IUPAC10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione
SMILESCn1c2c(c3c1C(=O)c1cc4ccccc4cc1C3=O)CCCC2
InChIInChI=1S/C21H17NO2/c1-22-17-9-5-4-8-14(17)18-19(22)21(24)16-11-13-7-3-2-6-12(13)10-15(16)20(18)23/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyDWNFXYAXECEQHE-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.83
Rot. Bonds

About 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione

10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione (PubChem CID 102236507) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione.

Molecular Properties

Compound Name10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione
PubChem CID102236507
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione
SMILESCn1c2c(c3c1C(=O)c1cc4ccccc4cc1C3=O)CCCC2
InChIInChI=1S/C21H17NO2/c1-22-17-9-5-4-8-14(17)18-19(22)21(24)16-11-13-7-3-2-6-12(13)10-15(16)20(18)23/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyDWNFXYAXECEQHE-UHFFFAOYSA-N
XLogP3.83
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione with MolForge

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Related Compounds

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2-(cyclohexylidenemethyl)-3-methylbenzo[f]benzimidazole-4,9-dione
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Frequently Asked Questions

What is the IUPAC name of 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione?
The IUPAC name of 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione (CID 102236507) is 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione.
What is the SMILES notation for 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione?
The canonical SMILES for 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione is Cn1c2c(c3c1C(=O)c1cc4ccccc4cc1C3=O)CCCC2.
What is the InChIKey of 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione?
The InChIKey is DWNFXYAXECEQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-22-17-9-5-4-8-14(17)18-19(22)21(24)16-11-13-7-3-2-6-12(13)10-15(16)20(18)23/h2-3,6-7,10-11H,4-5,8-9H2,1H3.
What are the key properties of 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione?
10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione has a molecular weight of 315.37 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),3(11),4(9),13,15,17,19-heptaene-2,12-dione is sourced from PubChem (CID 102236507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).