12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione

C20H14N2O2 — CID 46935160

IUPAC12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione
SMILESCC1Cn2c(nc3c2C(=O)C=CC3=O)-c2ccc3ccccc3c21
InChIInChI=1S/C20H14N2O2/c1-11-10-22-19-16(24)9-8-15(23)18(19)21-20(22)14-7-6-12-4-2-3-5-13(12)17(11)14/h2-9,11H,10H2,1H3
InChIKeyFMUZSLNHBRXLAC-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.76
Rot. Bonds

About 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione

12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione (PubChem CID 46935160) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione.

Molecular Properties

Compound Name12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione
PubChem CID46935160
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione
SMILESCC1Cn2c(nc3c2C(=O)C=CC3=O)-c2ccc3ccccc3c21
InChIInChI=1S/C20H14N2O2/c1-11-10-22-19-16(24)9-8-15(23)18(19)21-20(22)14-7-6-12-4-2-3-5-13(12)17(11)14/h2-9,11H,10H2,1H3
InChIKeyFMUZSLNHBRXLAC-UHFFFAOYSA-N
XLogP3.76
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione?
The IUPAC name of 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione (CID 46935160) is 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione.
What is the SMILES notation for 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione?
The canonical SMILES for 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione is CC1Cn2c(nc3c2C(=O)C=CC3=O)-c2ccc3ccccc3c21.
What is the InChIKey of 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione?
The InChIKey is FMUZSLNHBRXLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2/c1-11-10-22-19-16(24)9-8-15(23)18(19)21-20(22)14-7-6-12-4-2-3-5-13(12)17(11)14/h2-9,11H,10H2,1H3.
What are the key properties of 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione?
12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione has a molecular weight of 314.34 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),6,14,16,18,20-octaene-5,8-dione is sourced from PubChem (CID 46935160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).