(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide

C29H27FN6O3 — CID 90060671

About (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide

(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide (PubChem CID 90060671) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide
• PubChem CID: 90060671
• Molecular Formula: C29H27FN6O3
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.21
• IUPAC Name: (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide
• SMILES: CCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cc(F)cc3c2cnn3-c2ccccc2C#N)C1=O
• InChI: InChI=1S/C29H27FN6O3/c1-3-32-18(2)28(37)34-23-17-39-27-11-7-6-10-25(27)35(29(23)38)16-20-12-21(30)13-26-22(20)15-33-36(26)24-9-5-4-8-19(24)14-31/h4-13,15,18,23,32H,3,16-17H2,1-2H3,(H,34,37)/t18-,23-/m0/s1
• InChIKey: NSAFEIQIDVWJTB-MBSDFSHPSA-N
• XLogP: 3.44
• 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	526.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide?

The IUPAC name of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide (CID 90060671) is (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide.

What is the SMILES notation for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide?

The canonical SMILES for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide is CCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cc(F)cc3c2cnn3-c2ccccc2C#N)C1=O.

What is the InChIKey of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide?

The InChIKey is NSAFEIQIDVWJTB-MBSDFSHPSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-3-32-18(2)28(37)34-23-17-39-27-11-7-6-10-25(27)35(29(23)38)16-20-12-21(30)13-26-22(20)15-33-36(26)24-9-5-4-8-19(24)14-31/h4-13,15,18,23,32H,3,16-17H2,1-2H3,(H,34,37)/t18-,23-/m0/s1.

What are the key properties of (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide?

(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide has a molecular weight of 526.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)-6-fluoroindazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide is sourced from PubChem (CID 90060671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).