(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-(ethylamino)propanamide

C32H30N6O3 — CID 90060675

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-(ethylamino)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-(ethylamino)propanamide (PubChem CID 90060675) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 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-(ethylamino)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-(ethylamino)propanamide
• PubChem CID: 90060675
• Molecular Formula: C32H30N6O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.24
• 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-(ethylamino)propanamide
• SMILES: CCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)c2ccccc2O[C@H]1C
• InChI: InChI=1S/C32H30N6O3/c1-4-35-20(2)31(39)36-30-21(3)41-29-15-8-7-13-28(29)37(32(30)40)19-23-11-9-14-27-25(23)16-24(18-34)38(27)26-12-6-5-10-22(26)17-33/h5-16,20-21,30,35H,4,19H2,1-3H3,(H,36,39)/t20-,21-,30-/m0/s1
• InChIKey: INAYPXBFUPXVKY-LPBFERMMSA-N
• XLogP: 4.17
• TPSA: 123.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.17
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-(ethylamino)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-(ethylamino)propanamide (CID 90060675) 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-(ethylamino)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-(ethylamino)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-(ethylamino)propanamide is CCN[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-(ethylamino)propanamide?

The InChIKey is INAYPXBFUPXVKY-LPBFERMMSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-4-35-20(2)31(39)36-30-21(3)41-29-15-8-7-13-28(29)37(32(30)40)19-23-11-9-14-27-25(23)16-24(18-34)38(27)26-12-6-5-10-22(26)17-33/h5-16,20-21,30,35H,4,19H2,1-3H3,(H,36,39)/t20-,21-,30-/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-(ethylamino)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-(ethylamino)propanamide has a molecular weight of 546.63 g/mol, XLogP of 4.17, 7 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-(ethylamino)propanamide is sourced from PubChem (CID 90060675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).