methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate

C21H20BrClN4O2 — CID 163759999

IUPACmethyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate
SMILESCOC(=O)CC1CC(Nc2ccc(Cl)cc2)c2cc(Br)ccc2-n2c(C)nnc21
InChIInChI=1S/C21H20BrClN4O2/c1-12-25-26-21-13(10-20(28)29-2)9-18(24-16-6-4-15(23)5-7-16)17-11-14(22)3-8-19(17)27(12)21/h3-8,11,13,18,24H,9-10H2,1-2H3
InChIKeyLXJUOJNYQPAIGQ-UHFFFAOYSA-N
MW475.77 g/mol
LogP5.20
Rot. Bonds4

About methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate

methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate (PubChem CID 163759999) has the molecular formula C21H20BrClN4O2 and a molecular weight of 475.77 g/mol. Its IUPAC name is methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate
PubChem CID163759999
Molecular FormulaC21H20BrClN4O2
Molecular Weight475.77 g/mol
Exact Mass474.05
IUPAC Namemethyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate
SMILESCOC(=O)CC1CC(Nc2ccc(Cl)cc2)c2cc(Br)ccc2-n2c(C)nnc21
InChIInChI=1S/C21H20BrClN4O2/c1-12-25-26-21-13(10-20(28)29-2)9-18(24-16-6-4-15(23)5-7-16)17-11-14(22)3-8-19(17)27(12)21/h3-8,11,13,18,24H,9-10H2,1-2H3
InChIKeyLXJUOJNYQPAIGQ-UHFFFAOYSA-N
XLogP5.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.77
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate with MolForge

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Related Compounds

[6-chloro-4-(4-chloroanilino)-3,4-dihydro-2H-quinolin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 12044872
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 156823799
8-(6-amino-3-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155529162
methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
CID 22903502
methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 104508505
N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 90364420
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
(4R)-8-bromo-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979392
3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
CID 90373971
1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032196
N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide
CID 118110124
methyl 2-[6-bromo-4-(3-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate
CID 86807867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate?
The IUPAC name of methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate (CID 163759999) is methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate is COC(=O)CC1CC(Nc2ccc(Cl)cc2)c2cc(Br)ccc2-n2c(C)nnc21.
What is the InChIKey of methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate?
The InChIKey is LXJUOJNYQPAIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O2/c1-12-25-26-21-13(10-20(28)29-2)9-18(24-16-6-4-15(23)5-7-16)17-11-14(22)3-8-19(17)27(12)21/h3-8,11,13,18,24H,9-10H2,1-2H3.
What are the key properties of methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate?
methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate has a molecular weight of 475.77 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-bromo-6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate is sourced from PubChem (CID 163759999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).