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

C26H27ClFN5O2S — CID 169080606

About 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

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 (PubChem CID 169080606) has the molecular formula C26H27ClFN5O2S and a molecular weight of 528.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169080606
• Molecular Formula: C26H27ClFN5O2S
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.16
• IUPAC Name: 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
• SMILES: COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c(SC3CCN(C)CC3)nnc21
• InChI: InChI=1S/C26H27ClFN5O2S/c1-32-13-11-17(12-14-32)36-26-31-30-25-21(8-10-23(34)35-2)29-24(18-5-3-4-6-20(18)28)19-15-16(27)7-9-22(19)33(25)26/h3-7,9,15,17,21H,8,10-14H2,1-2H3/t21-/m0/s1
• InChIKey: CGKMQHRCJOETFE-NRFANRHFSA-N
• XLogP: 5.09
• TPSA: 72.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c(SC3CCN(C)CC3)nnc21.

What is the InChIKey of 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?

The InChIKey is CGKMQHRCJOETFE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27ClFN5O2S/c1-32-13-11-17(12-14-32)36-26-31-30-25-21(8-10-23(34)35-2)29-24(18-5-3-4-6-20(18)28)19-15-16(27)7-9-22(19)33(25)26/h3-7,9,15,17,21H,8,10-14H2,1-2H3/t21-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 528.05 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169080606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).