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

C22H21ClN4O3 — CID 52935916

IUPACethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIInChI=1S/C22H21ClN4O3/c1-4-30-20(28)12-18-22-26-25-13(2)27(22)19-10-9-16(29-3)11-17(19)21(24-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3/t18-/m0/s1
InChIKeyMRSMCYRNBQGZPF-SFHVURJKSA-N
MW424.89 g/mol
LogP4.08
Rot. Bonds5

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

ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (PubChem CID 52935916) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
PubChem CID52935916
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Nameethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIInChI=1S/C22H21ClN4O3/c1-4-30-20(28)12-18-22-26-25-13(2)27(22)19-10-9-16(29-3)11-17(19)21(24-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3/t18-/m0/s1
InChIKeyMRSMCYRNBQGZPF-SFHVURJKSA-N
XLogP4.08
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (CID 52935916) is ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is CCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21.
What is the InChIKey of ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
The InChIKey is MRSMCYRNBQGZPF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-4-30-20(28)12-18-22-26-25-13(2)27(22)19-10-9-16(29-3)11-17(19)21(24-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?
ethyl 2-[(4S)-6-(4-chlorophenyl)-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 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is sourced from PubChem (CID 52935916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).