(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide

C28H28F3N3O3 — CID 10196057

About (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide

(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide (PubChem CID 10196057) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide
• PubChem CID: 10196057
• Molecular Formula: C28H28F3N3O3
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.21
• IUPAC Name: (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide
• SMILES: CC1C(=O)N(NC(=O)[C@@H](NC[C@@H](O)c2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2cc(F)ccc21
• InChI: InChI=1S/C28H28F3N3O3/c1-15(2)26(32-14-25(35)17-10-19(30)12-20(31)11-17)27(36)33-34-24-7-5-4-6-22(24)23-13-18(29)8-9-21(23)16(3)28(34)37/h4-13,15-16,25-26,32,35H,14H2,1-3H3,(H,33,36)/t16?,25-,26+/m1/s1
• InChIKey: COPFFTAMTXSIAN-FEFOJYNMSA-N
• XLogP: 4.60
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide (CID 10196057) is (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide is CC1C(=O)N(NC(=O)[C@@H](NC[C@@H](O)c2cc(F)cc(F)c2)C(C)C)c2ccccc2-c2cc(F)ccc21.

What is the InChIKey of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide?

The InChIKey is COPFFTAMTXSIAN-FEFOJYNMSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-15(2)26(32-14-25(35)17-10-19(30)12-20(31)11-17)27(36)33-34-24-7-5-4-6-22(24)23-13-18(29)8-9-21(23)16(3)28(34)37/h4-13,15-16,25-26,32,35H,14H2,1-3H3,(H,33,36)/t16?,25-,26+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide?

(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide has a molecular weight of 511.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(10-fluoro-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-3-methylbutanamide is sourced from PubChem (CID 10196057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).