3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C33H37FN6O4 — CID 22867917

About 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 22867917) has the molecular formula C33H37FN6O4 and a molecular weight of 600.70 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• PubChem CID: 22867917
• Molecular Formula: C33H37FN6O4
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.29
• IUPAC Name: 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• SMILES: CC(C)(CC(=O)N[C@@H]1CCc2cc(F)ccc2N(Cc2ccc(-c3ccccc3-c3cn[nH]n3)cc2)C1=O)NC[C@H](O)CO
• InChI: InChI=1S/C33H37FN6O4/c1-33(2,35-17-25(42)20-41)16-31(43)37-28-13-11-23-15-24(34)12-14-30(23)40(32(28)44)19-21-7-9-22(10-8-21)26-5-3-4-6-27(26)29-18-36-39-38-29/h3-10,12,14-15,18,25,28,35,41-42H,11,13,16-17,19-20H2,1-2H3,(H,37,43)(H,36,38,39)/t25-,28+/m0/s1
• InChIKey: YVQBEUNVXLUTGV-LBNVMWSVSA-N
• XLogP: 3.35
• TPSA: 143.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 22867917) is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

What is the SMILES notation for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The canonical SMILES for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CC(C)(CC(=O)N[C@@H]1CCc2cc(F)ccc2N(Cc2ccc(-c3ccccc3-c3cn[nH]n3)cc2)C1=O)NC[C@H](O)CO.

What is the InChIKey of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The InChIKey is YVQBEUNVXLUTGV-LBNVMWSVSA-N. The full InChI is InChI=1S/C33H37FN6O4/c1-33(2,35-17-25(42)20-41)16-31(43)37-28-13-11-23-15-24(34)12-14-30(23)40(32(28)44)19-21-7-9-22(10-8-21)26-5-3-4-6-27(26)29-18-36-39-38-29/h3-10,12,14-15,18,25,28,35,41-42H,11,13,16-17,19-20H2,1-2H3,(H,37,43)(H,36,38,39)/t25-,28+/m0/s1.

What are the key properties of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 600.70 g/mol, XLogP of 3.35, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22867917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).