[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate

C22H20F5N3O4 — CID 11431689

About [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate

[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate (PubChem CID 11431689) has the molecular formula C22H20F5N3O4 and a molecular weight of 485.41 g/mol. Its IUPAC name is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate
• PubChem CID: 11431689
• Molecular Formula: C22H20F5N3O4
• Molecular Weight: 485.41 g/mol
• Exact Mass: 485.14
• IUPAC Name: [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate
• SMILES: C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C22H20F5N3O4/c1-12(34-20(33)28-11-21(23,24)22(25,26)27)18(31)29-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30(2)19(17)32/h3-10,12,17H,11H2,1-2H3,(H,28,33)(H,29,31)/t12-,17?/m0/s1
• InChIKey: YQNSNYJLKVSHGQ-WHUIICBVSA-N
• XLogP: 3.80
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate?

The IUPAC name of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate (CID 11431689) is [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate.

What is the SMILES notation for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate?

The canonical SMILES for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate is C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.

What is the InChIKey of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate?

The InChIKey is YQNSNYJLKVSHGQ-WHUIICBVSA-N. The full InChI is InChI=1S/C22H20F5N3O4/c1-12(34-20(33)28-11-21(23,24)22(25,26)27)18(31)29-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)30(2)19(17)32/h3-10,12,17H,11H2,1-2H3,(H,28,33)(H,29,31)/t12-,17?/m0/s1.

What are the key properties of [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate?

[(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate has a molecular weight of 485.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)amino]-1-oxopropan-2-yl] N-(2,2,3,3,3-pentafluoropropyl)carbamate is sourced from PubChem (CID 11431689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).