(2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

C31H28N6O3 — CID 90060662

About (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90060662) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 90060662
• Molecular Formula: C31H28N6O3
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.22
• IUPAC Name: (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)c2ccccc2O[C@H]1C
• InChI: InChI=1S/C31H28N6O3/c1-19(34-3)30(38)35-29-20(2)40-28-14-7-6-12-27(28)36(31(29)39)18-22-10-8-13-26-24(22)15-23(17-33)37(26)25-11-5-4-9-21(25)16-32/h4-15,19-20,29,34H,18H2,1-3H3,(H,35,38)/t19-,20-,29-/m0/s1
• InChIKey: KHKFKZNJPUHKFA-SGHJWQDXSA-N
• XLogP: 3.78
• TPSA: 123.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 90060662) is (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)c2ccccc2O[C@H]1C.

What is the InChIKey of (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is KHKFKZNJPUHKFA-SGHJWQDXSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-19(34-3)30(38)35-29-20(2)40-28-14-7-6-12-27(28)36(31(29)39)18-22-10-8-13-26-24(22)15-23(17-33)37(26)25-11-5-4-9-21(25)16-32/h4-15,19-20,29,34H,18H2,1-3H3,(H,35,38)/t19-,20-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 532.60 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90060662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).