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

C30H30N6O3 — CID 118586173

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

(2S)-N-[(2S,3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide (PubChem CID 118586173) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-5-[[1-(2-cyanophenyl)indazol-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-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide
• PubChem CID: 118586173
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: (2S)-N-[(2S,3S)-5-[[1-(2-cyanophenyl)indazol-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(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccccc2O[C@H]1C
• InChI: InChI=1S/C30H30N6O3/c1-4-32-19(2)29(37)34-28-20(3)39-27-15-8-7-13-26(27)35(30(28)38)18-22-11-9-14-25-23(22)17-33-36(25)24-12-6-5-10-21(24)16-31/h5-15,17,19-20,28,32H,4,18H2,1-3H3,(H,34,37)/t19-,20-,28-/m0/s1
• InChIKey: QDXYUTXYOLYCMB-JVAKCPTJSA-N
• XLogP: 3.69
• TPSA: 112.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-5-[[1-(2-cyanophenyl)indazol-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-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide (CID 118586173) is (2S)-N-[(2S,3S)-5-[[1-(2-cyanophenyl)indazol-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-[[1-(2-cyanophenyl)indazol-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-[[1-(2-cyanophenyl)indazol-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(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccccc2O[C@H]1C.

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

The InChIKey is QDXYUTXYOLYCMB-JVAKCPTJSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-4-32-19(2)29(37)34-28-20(3)39-27-15-8-7-13-26(27)35(30(28)38)18-22-11-9-14-25-23(22)17-33-36(25)24-12-6-5-10-21(24)16-31/h5-15,17,19-20,28,32H,4,18H2,1-3H3,(H,34,37)/t19-,20-,28-/m0/s1.

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

(2S)-N-[(2S,3S)-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide has a molecular weight of 522.61 g/mol, XLogP of 3.69, 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-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide is sourced from PubChem (CID 118586173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).