methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

C24H22BrFN4O2S — CID 169080644

IUPACmethyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2c(SCC3CC3)nnc21
InChIInChI=1S/C24H22BrFN4O2S/c1-32-21(31)11-9-19-23-28-29-24(33-13-14-6-7-14)30(23)20-10-8-15(25)12-17(20)22(27-19)16-4-2-3-5-18(16)26/h2-5,8,10,12,14,19H,6-7,9,11,13H2,1H3/t19-/m0/s1
InChIKeyXRJHIKKXICOPPL-IBGZPJMESA-N
MW529.44 g/mol
LogP5.52
Rot. Bonds7

About methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 169080644) has the molecular formula C24H22BrFN4O2S and a molecular weight of 529.44 g/mol. Its IUPAC name is methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
PubChem CID169080644
Molecular FormulaC24H22BrFN4O2S
Molecular Weight529.44 g/mol
Exact Mass528.06
IUPAC Namemethyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2c(SCC3CC3)nnc21
InChIInChI=1S/C24H22BrFN4O2S/c1-32-21(31)11-9-19-23-28-29-24(33-13-14-6-7-14)30(23)20-10-8-15(25)12-17(20)22(27-19)16-4-2-3-5-18(16)26/h2-5,8,10,12,14,19H,6-7,9,11,13H2,1H3/t19-/m0/s1
InChIKeyXRJHIKKXICOPPL-IBGZPJMESA-N
XLogP5.52
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080571
methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080634
methyl 3-[(4S)-1-(2-aminoethylsulfanyl)-6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080591
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)sulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080606
methyl 3-[(4S)-8-chloro-1-cyclopropyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262865
methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080642
ethyl 3-[(4S)-8-bromo-6-(2-chlorophenyl)-1-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080580
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(2-hydroxyethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080594
methyl 3-(8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)propanoate
CID 135305403
methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262782
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 170545293
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080590

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (CID 169080644) is methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2c(SCC3CC3)nnc21.
What is the InChIKey of methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The InChIKey is XRJHIKKXICOPPL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22BrFN4O2S/c1-32-21(31)11-9-19-23-28-29-24(33-13-14-6-7-14)30(23)20-10-8-15(25)12-17(20)22(27-19)16-4-2-3-5-18(16)26/h2-5,8,10,12,14,19H,6-7,9,11,13H2,1H3/t19-/m0/s1.
What are the key properties of methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 529.44 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 169080644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).