2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione

C19H10N2O2 — CID 127042966

IUPAC2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione
SMILESO=C1C(=O)c2c(nc3ccc4ccccc4n23)-c2ccccc21
InChIInChI=1S/C19H10N2O2/c22-18-13-7-3-2-6-12(13)16-17(19(18)23)21-14-8-4-1-5-11(14)9-10-15(21)20-16/h1-10H
InChIKeyBJPBQFSTOVAFAM-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.53
Rot. Bonds

About 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione

2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione (PubChem CID 127042966) has the molecular formula C19H10N2O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione.

Molecular Properties

Compound Name2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione
PubChem CID127042966
Molecular FormulaC19H10N2O2
Molecular Weight298.30 g/mol
Exact Mass298.07
IUPAC Name2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione
SMILESO=C1C(=O)c2c(nc3ccc4ccccc4n23)-c2ccccc21
InChIInChI=1S/C19H10N2O2/c22-18-13-7-3-2-6-12(13)16-17(19(18)23)21-14-8-4-1-5-11(14)9-10-15(21)20-16/h1-10H
InChIKeyBJPBQFSTOVAFAM-UHFFFAOYSA-N
XLogP3.53
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione?
The IUPAC name of 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione (CID 127042966) is 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione.
What is the SMILES notation for 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione?
The canonical SMILES for 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione is O=C1C(=O)c2c(nc3ccc4ccccc4n23)-c2ccccc21.
What is the InChIKey of 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione?
The InChIKey is BJPBQFSTOVAFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O2/c22-18-13-7-3-2-6-12(13)16-17(19(18)23)21-14-8-4-1-5-11(14)9-10-15(21)20-16/h1-10H.
What are the key properties of 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione?
2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione has a molecular weight of 298.30 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),3,5,7,9,11,14,16,18-nonaene-20,21-dione is sourced from PubChem (CID 127042966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).