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

C28H34ClN7O5 — CID 68921770

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

2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid (PubChem CID 68921770) has the molecular formula C28H34ClN7O5 and a molecular weight of 584.08 g/mol. Its IUPAC name is 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
• PubChem CID: 68921770
• Molecular Formula: C28H34ClN7O5
• Molecular Weight: 584.08 g/mol
• Exact Mass: 583.23
• IUPAC Name: 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
• SMILES: COc1cccc([C@H]2O[C@H](CCN3NN=C(CC(=O)O)N3)c3nnc(CC(C)(C)C)n3-c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C28H34ClN7O5/c1-28(2,3)15-23-31-32-27-21(11-12-35-33-22(30-34-35)14-24(37)38)41-25(17-7-6-8-20(39-4)26(17)40-5)18-13-16(29)9-10-19(18)36(23)27/h6-10,13,21,25,34H,11-12,14-15H2,1-5H3,(H,30,33)(H,37,38)/t21-,25-/m1/s1
• InChIKey: QPIFBYSXOCFLFM-PXDATVDWSA-N
• XLogP: 4.19
• TPSA: 135.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid (CID 68921770) is 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid.

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

The canonical SMILES for 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid is COc1cccc([C@H]2O[C@H](CCN3NN=C(CC(=O)O)N3)c3nnc(CC(C)(C)C)n3-c3ccc(Cl)cc32)c1OC.

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

The InChIKey is QPIFBYSXOCFLFM-PXDATVDWSA-N. The full InChI is InChI=1S/C28H34ClN7O5/c1-28(2,3)15-23-31-32-27-21(11-12-35-33-22(30-34-35)14-24(37)38)41-25(17-7-6-8-20(39-4)26(17)40-5)18-13-16(29)9-10-19(18)36(23)27/h6-10,13,21,25,34H,11-12,14-15H2,1-5H3,(H,30,33)(H,37,38)/t21-,25-/m1/s1.

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

2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid has a molecular weight of 584.08 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid is sourced from PubChem (CID 68921770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).