6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione

C23H15BrClFN4O3 — CID 176899978

IUPAC6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione
SMILESCOc1ccc(CN2C(=O)c3c(c(Br)cc4c(=O)[nH]nnc34)C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C23H15BrClFN4O3/c1-33-13-5-2-11(3-6-13)10-30-21(14-8-12(26)4-7-17(14)25)18-16(24)9-15-20(19(18)23(30)32)27-29-28-22(15)31/h2-9,21H,10H2,1H3,(H,27,28,31)
InChIKeyHYMYZLAGXHVWIC-UHFFFAOYSA-N
MW529.75 g/mol
LogP4.63
Rot. Bonds4

About 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione

6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione (PubChem CID 176899978) has the molecular formula C23H15BrClFN4O3 and a molecular weight of 529.75 g/mol. Its IUPAC name is 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione
PubChem CID176899978
Molecular FormulaC23H15BrClFN4O3
Molecular Weight529.75 g/mol
Exact Mass528.00
IUPAC Name6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione
SMILESCOc1ccc(CN2C(=O)c3c(c(Br)cc4c(=O)[nH]nnc34)C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C23H15BrClFN4O3/c1-33-13-5-2-11(3-6-13)10-30-21(14-8-12(26)4-7-17(14)25)18-16(24)9-15-20(19(18)23(30)32)27-29-28-22(15)31/h2-9,21H,10H2,1H3,(H,27,28,31)
InChIKeyHYMYZLAGXHVWIC-UHFFFAOYSA-N
XLogP4.63
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione (CID 176899978) is 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione is COc1ccc(CN2C(=O)c3c(c(Br)cc4c(=O)[nH]nnc34)C2c2cc(F)ccc2Cl)cc1.
What is the InChIKey of 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione?
The InChIKey is HYMYZLAGXHVWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClFN4O3/c1-33-13-5-2-11(3-6-13)10-30-21(14-8-12(26)4-7-17(14)25)18-16(24)9-15-20(19(18)23(30)32)27-29-28-22(15)31/h2-9,21H,10H2,1H3,(H,27,28,31).
What are the key properties of 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione?
6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione has a molecular weight of 529.75 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 176899978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).