12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C22H16BrClN4O2 — CID 155655956

IUPAC12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C22H16BrClN4O2/c23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15/h1-8,10,12H,9,11,13H2
InChIKeyZVLVFSFNLJDSHP-UHFFFAOYSA-N
MW483.75 g/mol
LogP4.10
Rot. Bonds2

About 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 155655956) has the molecular formula C22H16BrClN4O2 and a molecular weight of 483.75 g/mol. Its IUPAC name is 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID155655956
Molecular FormulaC22H16BrClN4O2
Molecular Weight483.75 g/mol
Exact Mass482.01
IUPAC Name12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C22H16BrClN4O2/c23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15/h1-8,10,12H,9,11,13H2
InChIKeyZVLVFSFNLJDSHP-UHFFFAOYSA-N
XLogP4.10
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.75
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one 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

5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384274
4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 155445999
N-[12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide
CID 155445873
12-(3,4-dichlorobenzoyl)-5-(3-methylbutyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 158674433
5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 155445924
(4-bromo-3-chlorophenyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 81307787
5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-5-methyl-7-phenyl-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163486415
1-(4-bromo-3-chlorobenzoyl)piperidin-4-one
CID 81295410
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164783048
4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 163384026
(4-bromo-3-chlorophenyl)-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
CID 81002855
4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide
CID 155655975

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 155655956) is 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1.
What is the InChIKey of 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is ZVLVFSFNLJDSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN4O2/c23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15/h1-8,10,12H,9,11,13H2.
What are the key properties of 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 483.75 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 155655956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).