7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione

C13H9BN4O3 — CID 144586058

IUPAC7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione
SMILESNc1cccc2nc3n(c(=O)c12)C12B3C1CC(=O)NC2=O
InChIInChI=1S/C13H9BN4O3/c15-5-2-1-3-6-9(5)10(20)18-12(16-6)14-7-4-8(19)17-11(21)13(7,14)18/h1-3,7H,4,15H2,(H,17,19,21)
InChIKeyIHQGQLAIZBBKDJ-UHFFFAOYSA-N
MW280.05 g/mol
LogP-1.64
Rot. Bonds

About 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione

7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione (PubChem CID 144586058) has the molecular formula C13H9BN4O3 and a molecular weight of 280.05 g/mol. Its IUPAC name is 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione.

Molecular Properties

Compound Name7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione
PubChem CID144586058
Molecular FormulaC13H9BN4O3
Molecular Weight280.05 g/mol
Exact Mass280.08
IUPAC Name7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione
SMILESNc1cccc2nc3n(c(=O)c12)C12B3C1CC(=O)NC2=O
InChIInChI=1S/C13H9BN4O3/c15-5-2-1-3-6-9(5)10(20)18-12(16-6)14-7-4-8(19)17-11(21)13(7,14)18/h1-3,7H,4,15H2,(H,17,19,21)
InChIKeyIHQGQLAIZBBKDJ-UHFFFAOYSA-N
XLogP-1.64
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.05
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione with MolForge

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Related Compounds

3,4,4-triamino-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 123711482
(3R)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione
CID 24964387
3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-3-methylpiperidine-2,6-dione
CID 156677524
(3R)-3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4,5,5-tetradeuterio-3-(trideuteriomethyl)piperidine-2,6-dione
CID 156677475
(3R)-3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-3-methylpiperidine-2,6-dione;(3S)-3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-3-methylpiperidine-2,6-dione;3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-3-methylpiperidine-2,6-dione;3-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-3-(trideuteriomethyl)piperidine-2,6-dione
CID 158525132
3-(5-amino-4-oxo-1,2,3-benzotriazin-3-yl)-3-methylpiperidine-2,6-dione
CID 142748642
5-amino-2-methyl-3H-quinazolin-4-one
CID 135573275
5-amino-3-methyl-2-pyridin-3-ylquinazolin-4-one
CID 162685751
4-(5-amino-2-methyl-4-oxoquinazolin-3-yl)-4,5,5,6,6-pentadeuteriocyclohexane-1,3-dione
CID 148685733
4-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione
CID 148685886
3,4-diamino-3-(5,7,8-triamino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 123273426
4-[5-amino-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]-6-deuteriocyclohexane-1,3-dione
CID 148685894

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione?
The IUPAC name of 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione (CID 144586058) is 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione.
What is the SMILES notation for 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione?
The canonical SMILES for 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione is Nc1cccc2nc3n(c(=O)c12)C12B3C1CC(=O)NC2=O.
What is the InChIKey of 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione?
The InChIKey is IHQGQLAIZBBKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BN4O3/c15-5-2-1-3-6-9(5)10(20)18-12(16-6)14-7-4-8(19)17-11(21)13(7,14)18/h1-3,7H,4,15H2,(H,17,19,21).
What are the key properties of 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione?
7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione has a molecular weight of 280.05 g/mol, XLogP of -1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,10,13-triaza-17-borapentacyclo[8.7.0.03,8.011,16.011,17]heptadeca-1,3,5,7-tetraene-9,12,14-trione is sourced from PubChem (CID 144586058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).