13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione

C18H9BrN4O2 — CID 21204476

IUPAC13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione
SMILESO=c1c2ccccc2nc2n1cc(Br)c1nc3ccccc3c(=O)n12
InChIInChI=1S/C18H9BrN4O2/c19-12-9-22-16(24)10-5-1-4-8-14(10)21-18(22)23-15(12)20-13-7-3-2-6-11(13)17(23)25/h1-9H
InChIKeyJDENPCPVMOJKJM-UHFFFAOYSA-N
MW393.20 g/mol
LogP2.77
Rot. Bonds

About 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione

13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione (PubChem CID 21204476) has the molecular formula C18H9BrN4O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione.

Molecular Properties

Compound Name13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione
PubChem CID21204476
Molecular FormulaC18H9BrN4O2
Molecular Weight393.20 g/mol
Exact Mass391.99
IUPAC Name13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione
SMILESO=c1c2ccccc2nc2n1cc(Br)c1nc3ccccc3c(=O)n12
InChIInChI=1S/C18H9BrN4O2/c19-12-9-22-16(24)10-5-1-4-8-14(10)21-18(22)23-15(12)20-13-7-3-2-6-11(13)17(23)25/h1-9H
InChIKeyJDENPCPVMOJKJM-UHFFFAOYSA-N
XLogP2.77
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-fluoro-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione
CID 21204489
3-bromoquinazolino[3,2-f]phenanthridin-14-one
CID 164913573
2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride
CID 21235885
6-thiophen-2-ylbenzimidazolo[2,1-b]quinazolin-12-one
CID 132528672
8-nitropyrido[2,1-b]quinazolin-11-one
CID 71329099
6-(4-pyrido[2,3-b]indol-9-ylphenyl)benzimidazolo[2,1-b]quinazolin-12-one
CID 70651486
14-(4-carbazol-9-ylphenyl)-1,3,10,18-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2,4,6,8,11(16),12,14,17,19,21,23-undecaen-25-one
CID 165126101
ethane;5H-quinoxalino[2,1-b]quinazoline-6,12-dione
CID 156863175
6-(3-chlorophenyl)quinazolino[2,1-b]quinazoline-5,12-dione
CID 156863089
pyrimido[6,1-b]quinazolin-10-one
CID 142486483
9-methylpyrido[2,1-b]quinazolin-11-one
CID 11321767
N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide
CID 3807063

Frequently Asked Questions

What is the IUPAC name of 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione?
The IUPAC name of 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione (CID 21204476) is 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione.
What is the SMILES notation for 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione?
The canonical SMILES for 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione is O=c1c2ccccc2nc2n1cc(Br)c1nc3ccccc3c(=O)n12.
What is the InChIKey of 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione?
The InChIKey is JDENPCPVMOJKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrN4O2/c19-12-9-22-16(24)10-5-1-4-8-14(10)21-18(22)23-15(12)20-13-7-3-2-6-11(13)17(23)25/h1-9H.
What are the key properties of 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione?
13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione has a molecular weight of 393.20 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-1,3,11,15-tetrazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4,6,8,12,14,16,18,20-nonaene-10,22-dione is sourced from PubChem (CID 21204476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).