11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

C12H12BrN3O — CID 118261128

IUPAC11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Br)nc3n2C)C1=O
InChIInChI=1S/C12H12BrN3O/c1-15-6-5-8-10(12(15)17)7-3-4-9(13)14-11(7)16(8)2/h3-4H,5-6H2,1-2H3
InChIKeyWVJWUDGOMXQTSQ-UHFFFAOYSA-N
MW294.15 g/mol
LogP1.96
Rot. Bonds

About 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118261128) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

Compound Name11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118261128
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Br)nc3n2C)C1=O
InChIInChI=1S/C12H12BrN3O/c1-15-6-5-8-10(12(15)17)7-3-4-9(13)14-11(7)16(8)2/h3-4H,5-6H2,1-2H3
InChIKeyWVJWUDGOMXQTSQ-UHFFFAOYSA-N
XLogP1.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(3-Bromophenyl)methyl]-1-ethyl-1H-pyrrolo[2,3-B]pyridine-3-carboxamide
CID 53162949
1-Benzoyl-6-bromo-7-azaindole
CID 15013893
4-Amino-6-bromo-7-phenethyl-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 493750
N-[(4-Bromophenyl)methyl]-1-ethyl-1H-pyrrolo[2,3-B]pyridine-3-carboxamide
CID 53162952
4-Amino-6-bromo-7-(1-phenylethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 493738
N-ethyl-N-methyl-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)nicotinamide
CID 56910036
11-(3,4-Difluoroanilino)-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118261126
11-Bromo-4-(2-fluoroethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118261130
11-[(6-Fluoro-2-pyridinyl)amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118261131
11-[(6-Fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118261133
11-(4-Fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118262182
11-[3-(2-Fluoroethylamino)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118262307

Frequently Asked Questions

What is the IUPAC name of 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The IUPAC name of 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118261128) is 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.
What is the SMILES notation for 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The canonical SMILES for 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is CN1CCc2c(c3ccc(Br)nc3n2C)C1=O.
What is the InChIKey of 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is WVJWUDGOMXQTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-15-6-5-8-10(12(15)17)7-3-4-9(13)14-11(7)16(8)2/h3-4H,5-6H2,1-2H3.
What are the key properties of 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 294.15 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118261128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).