methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

C22H21ClN4O3 — CID 118112232

IUPACmethyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1N=C(c2ccc(Cl)c(C)c2)c2cc(OC)ccc2-n2c(C)nnc21
InChIInChI=1S/C22H21ClN4O3/c1-12-9-14(5-7-17(12)23)21-16-10-15(29-3)6-8-19(16)27-13(2)25-26-22(27)18(24-21)11-20(28)30-4/h5-10,18H,11H2,1-4H3
InChIKeyKQYXEGKZGKVXKA-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.00
Rot. Bonds4

About methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (PubChem CID 118112232) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
PubChem CID118112232
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Namemethyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1N=C(c2ccc(Cl)c(C)c2)c2cc(OC)ccc2-n2c(C)nnc21
InChIInChI=1S/C22H21ClN4O3/c1-12-9-14(5-7-17(12)23)21-16-10-15(29-3)6-8-19(16)27-13(2)25-26-22(27)18(24-21)11-20(28)30-4/h5-10,18H,11H2,1-4H3
InChIKeyKQYXEGKZGKVXKA-UHFFFAOYSA-N
XLogP4.00
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (CID 118112232) is methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is COC(=O)CC1N=C(c2ccc(Cl)c(C)c2)c2cc(OC)ccc2-n2c(C)nnc21.
What is the InChIKey of methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The InChIKey is KQYXEGKZGKVXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-12-9-14(5-7-17(12)23)21-16-10-15(29-3)6-8-19(16)27-13(2)25-26-22(27)18(24-21)11-20(28)30-4/h5-10,18H,11H2,1-4H3.
What are the key properties of methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate has a molecular weight of 424.89 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-chloro-3-methylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is sourced from PubChem (CID 118112232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).