3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid

C31H31N5O4S — CID 170312297

About 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid

3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid (PubChem CID 170312297) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 170312297
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
• SMILES: Cc1c(C(CC(=O)O)c2cc(CN3Cc4[nH]c(=O)ccc4O[C@@H](C4CC4)C3)c3sccc3c2)ccc2c1nnn2C
• InChI: InChI=1S/C31H31N5O4S/c1-17-22(5-6-25-30(17)33-34-35(25)2)23(13-29(38)39)20-11-19-9-10-41-31(19)21(12-20)14-36-15-24-26(7-8-28(37)32-24)40-27(16-36)18-3-4-18/h5-12,18,23,27H,3-4,13-16H2,1-2H3,(H,32,37)(H,38,39)/t23?,27-/m1/s1
• InChIKey: XRCUCRBYTXNHPV-IQHZPMLTSA-N
• XLogP: 4.96
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid (CID 170312297) is 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid is Cc1c(C(CC(=O)O)c2cc(CN3Cc4[nH]c(=O)ccc4O[C@@H](C4CC4)C3)c3sccc3c2)ccc2c1nnn2C.

What is the InChIKey of 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?

The InChIKey is XRCUCRBYTXNHPV-IQHZPMLTSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-17-22(5-6-25-30(17)33-34-35(25)2)23(13-29(38)39)20-11-19-9-10-41-31(19)21(12-20)14-36-15-24-26(7-8-28(37)32-24)40-27(16-36)18-3-4-18/h5-12,18,23,27H,3-4,13-16H2,1-2H3,(H,32,37)(H,38,39)/t23?,27-/m1/s1.

What are the key properties of 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?

3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid has a molecular weight of 569.69 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[(2S)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 170312297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).