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

C32H27F3N6O3 — CID 90037500

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

N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (PubChem CID 90037500) has the molecular formula C32H27F3N6O3 and a molecular weight of 600.60 g/mol. Its IUPAC name is N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
• PubChem CID: 90037500
• Molecular Formula: C32H27F3N6O3
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
• SMILES: CN[C@@H](C)CN(C(=O)C(F)(F)F)[C@H]1COc2ccccc2N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)C1=O
• InChI: InChI=1S/C32H27F3N6O3/c1-20(38-2)17-40(31(43)32(33,34)35)28-19-44-29-14-8-7-13-26(29)39(30(28)42)18-23-22-10-4-6-12-25(22)41(27(23)16-37)24-11-5-3-9-21(24)15-36/h3-14,20,28,38H,17-19H2,1-2H3/t20-,28-/m0/s1
• InChIKey: RDBZIDXMKWCAME-MMTVBGGISA-N
• XLogP: 4.67
• TPSA: 114.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (CID 90037500) is N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.

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

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

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

The InChIKey is RDBZIDXMKWCAME-MMTVBGGISA-N. The full InChI is InChI=1S/C32H27F3N6O3/c1-20(38-2)17-40(31(43)32(33,34)35)28-19-44-29-14-8-7-13-26(29)39(30(28)42)18-23-22-10-4-6-12-25(22)41(27(23)16-37)24-11-5-3-9-21(24)15-36/h3-14,20,28,38H,17-19H2,1-2H3/t20-,28-/m0/s1.

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

N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide has a molecular weight of 600.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide is sourced from PubChem (CID 90037500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).