ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate

C30H31ClN4O5S — CID 68924316

About ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate (PubChem CID 68924316) has the molecular formula C30H31ClN4O5S and a molecular weight of 595.12 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate
• PubChem CID: 68924316
• Molecular Formula: C30H31ClN4O5S
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.17
• IUPAC Name: ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate
• SMILES: CCOC(=O)Cc1cnc(CC[C@@H]2O[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c(C4CC4)nnc32)s1
• InChI: InChI=1S/C30H31ClN4O5S/c1-4-39-26(36)15-19-16-32-25(41-19)13-12-24-30-34-33-29(17-8-9-17)35(30)22-11-10-18(31)14-21(22)27(40-24)20-6-5-7-23(37-2)28(20)38-3/h5-7,10-11,14,16-17,24,27H,4,8-9,12-13,15H2,1-3H3/t24-,27-/m0/s1
• InChIKey: HPOIYUJXVIIHSZ-IGKIAQTJSA-N
• XLogP: 6.17
• TPSA: 97.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate (CID 68924316) is ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1cnc(CC[C@@H]2O[C@@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c(C4CC4)nnc32)s1.

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

The InChIKey is HPOIYUJXVIIHSZ-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H31ClN4O5S/c1-4-39-26(36)15-19-16-32-25(41-19)13-12-24-30-34-33-29(17-8-9-17)35(30)22-11-10-18(31)14-21(22)27(40-24)20-6-5-7-23(37-2)28(20)38-3/h5-7,10-11,14,16-17,24,27H,4,8-9,12-13,15H2,1-3H3/t24-,27-/m0/s1.

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

ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate has a molecular weight of 595.12 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 68924316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).