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

C20H16ClFN4O2 — CID 129262858

IUPACmethyl 3-[(4S)-8-chloro-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(Cl)ccc2-n2cnnc21
InChIInChI=1S/C20H16ClFN4O2/c1-28-18(27)9-7-16-20-25-23-11-26(20)17-8-6-12(21)10-14(17)19(24-16)13-4-2-3-5-15(13)22/h2-6,8,10-11,16H,7,9H2,1H3/t16-/m0/s1
InChIKeyWEGNXGLDDYRKRQ-INIZCTEOSA-N
MW398.83 g/mol
LogP3.91
Rot. Bonds4

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

methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 129262858) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
PubChem CID129262858
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Namemethyl 3-[(4S)-8-chloro-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(Cl)ccc2-n2cnnc21
InChIInChI=1S/C20H16ClFN4O2/c1-28-18(27)9-7-16-20-25-23-11-26(20)17-8-6-12(21)10-14(17)19(24-16)13-4-2-3-5-15(13)22/h2-6,8,10-11,16H,7,9H2,1H3/t16-/m0/s1
InChIKeyWEGNXGLDDYRKRQ-INIZCTEOSA-N
XLogP3.91
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170208520
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-6-(2-chlorophenyl)-1-(2-hydroxyethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080594
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-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080644
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
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-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170207626
methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262753
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-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080648

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-chloro-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-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (CID 129262858) is methyl 3-[(4S)-8-chloro-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-chloro-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-chloro-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(Cl)ccc2-n2cnnc21.
What is the InChIKey of methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
The InChIKey is WEGNXGLDDYRKRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c1-28-18(27)9-7-16-20-25-23-11-26(20)17-8-6-12(21)10-14(17)19(24-16)13-4-2-3-5-15(13)22/h2-6,8,10-11,16H,7,9H2,1H3/t16-/m0/s1.
What are the key properties of methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 398.83 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 129262858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).