1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one

C19H14N2O — CID 56925856

IUPAC1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one
SMILESCC12c3ccccc3C(=O)N1c1ccccc1-n1cccc12
InChIInChI=1S/C19H14N2O/c1-19-14-8-3-2-7-13(14)18(22)21(19)16-10-5-4-9-15(16)20-12-6-11-17(19)20/h2-12H,1H3
InChIKeyTXTDVYALEOHCCJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.71
Rot. Bonds

About 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one

1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one (PubChem CID 56925856) has the molecular formula C19H14N2O and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one.

Molecular Properties

Compound Name1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one
PubChem CID56925856
Molecular FormulaC19H14N2O
Molecular Weight286.33 g/mol
Exact Mass286.11
IUPAC Name1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one
SMILESCC12c3ccccc3C(=O)N1c1ccccc1-n1cccc12
InChIInChI=1S/C19H14N2O/c1-19-14-8-3-2-7-13(14)18(22)21(19)16-10-5-4-9-15(16)20-12-6-11-17(19)20/h2-12H,1H3
InChIKeyTXTDVYALEOHCCJ-UHFFFAOYSA-N
XLogP3.71
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one?
The IUPAC name of 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one (CID 56925856) is 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one.
What is the SMILES notation for 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one?
The canonical SMILES for 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one is CC12c3ccccc3C(=O)N1c1ccccc1-n1cccc12.
What is the InChIKey of 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one?
The InChIKey is TXTDVYALEOHCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O/c1-19-14-8-3-2-7-13(14)18(22)21(19)16-10-5-4-9-15(16)20-12-6-11-17(19)20/h2-12H,1H3.
What are the key properties of 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one?
1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one has a molecular weight of 286.33 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one is sourced from PubChem (CID 56925856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).