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

C29H26ClN5O3 — CID 73055137

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

(2S)-N-[(3S)-5-[[2-chloro-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73055137) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[2-chloro-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-[[2-chloro-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 73055137
• Molecular Formula: C29H26ClN5O3
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.17
• IUPAC Name: (2S)-N-[(3S)-5-[[2-chloro-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(Cl)n(-c3ccccc3C#N)c3ccccc23)C1=O
• InChI: InChI=1S/C29H26ClN5O3/c1-18(32-2)28(36)33-22-17-38-26-14-8-7-13-25(26)34(29(22)37)16-21-20-10-4-6-12-24(20)35(27(21)30)23-11-5-3-9-19(23)15-31/h3-14,18,22,32H,16-17H2,1-2H3,(H,33,36)/t18-,22-/m0/s1
• InChIKey: IHVOEWKFQHMHHV-AVRDEDQJSA-N
• XLogP: 4.17
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-5-[[2-chloro-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 73055137) is (2S)-N-[(3S)-5-[[2-chloro-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(3S)-5-[[2-chloro-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(Cl)n(-c3ccccc3C#N)c3ccccc23)C1=O.

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

The InChIKey is IHVOEWKFQHMHHV-AVRDEDQJSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-18(32-2)28(36)33-22-17-38-26-14-8-7-13-25(26)34(29(22)37)16-21-20-10-4-6-12-24(20)35(27(21)30)23-11-5-3-9-19(23)15-31/h3-14,18,22,32H,16-17H2,1-2H3,(H,33,36)/t18-,22-/m0/s1.

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

(2S)-N-[(3S)-5-[[2-chloro-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 528.01 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[[2-chloro-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73055137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).