2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid

C27H31ClFN7O5S — CID 68919308

About 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid

2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid (PubChem CID 68919308) has the molecular formula C27H31ClFN7O5S and a molecular weight of 620.11 g/mol. Its IUPAC name is 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid
• PubChem CID: 68919308
• Molecular Formula: C27H31ClFN7O5S
• Molecular Weight: 620.11 g/mol
• Exact Mass: 619.18
• IUPAC Name: 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid
• SMILES: CCC(C)(SC1=NNN(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c(CF)nnc32)N1)C(=O)O
• InChI: InChI=1S/C27H31ClFN7O5S/c1-5-27(2,25(37)38)42-26-32-34-35(33-26)12-11-20-24-31-30-21(14-29)36(24)18-10-9-15(28)13-17(18)22(41-20)16-7-6-8-19(39-3)23(16)40-4/h6-10,13,20,22,34H,5,11-12,14H2,1-4H3,(H,32,33)(H,37,38)/t20-,22-,27?/m1/s1
• InChIKey: HAIWJEPTECGKDB-ULBABTNWSA-N
• XLogP: 4.54
• TPSA: 135.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.11
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid?

The IUPAC name of 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid (CID 68919308) is 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid?

The canonical SMILES for 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid is CCC(C)(SC1=NNN(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c(CF)nnc32)N1)C(=O)O.

What is the InChIKey of 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid?

The InChIKey is HAIWJEPTECGKDB-ULBABTNWSA-N. The full InChI is InChI=1S/C27H31ClFN7O5S/c1-5-27(2,25(37)38)42-26-32-34-35(33-26)12-11-20-24-31-30-21(14-29)36(24)18-10-9-15(28)13-17(18)22(41-20)16-7-6-8-19(39-3)23(16)40-4/h6-10,13,20,22,34H,5,11-12,14H2,1-4H3,(H,32,33)(H,37,38)/t20-,22-,27?/m1/s1.

What are the key properties of 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid?

2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid has a molecular weight of 620.11 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid is sourced from PubChem (CID 68919308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).