[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate

C25H22F9N3O5 — CID 11192832

About [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate

[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate (PubChem CID 11192832) has the molecular formula C25H22F9N3O5 and a molecular weight of 615.45 g/mol. Its IUPAC name is [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate
• PubChem CID: 11192832
• Molecular Formula: C25H22F9N3O5
• Molecular Weight: 615.45 g/mol
• Exact Mass: 615.14
• IUPAC Name: [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate
• SMILES: C[C@H](OC(=O)NCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H22F9N3O5/c1-12(42-21(41)35-11-17(38)22(26,27)23(28,29)24(30,31)25(32,33)34)19(39)36-18-15-9-4-3-7-13(15)14-8-5-6-10-16(14)37(2)20(18)40/h3-10,12,17-18,38H,11H2,1-2H3,(H,35,41)(H,36,39)/t12-,17?,18-/m0/s1
• InChIKey: NHZPQBZNAAIGNS-PEYLTSRESA-N
• XLogP: 4.43
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.45
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate?

The IUPAC name of [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate (CID 11192832) is [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate.

What is the SMILES notation for [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate?

The canonical SMILES for [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate is C[C@H](OC(=O)NCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21.

What is the InChIKey of [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate?

The InChIKey is NHZPQBZNAAIGNS-PEYLTSRESA-N. The full InChI is InChI=1S/C25H22F9N3O5/c1-12(42-21(41)35-11-17(38)22(26,27)23(28,29)24(30,31)25(32,33)34)19(39)36-18-15-9-4-3-7-13(15)14-8-5-6-10-16(14)37(2)20(18)40/h3-10,12,17-18,38H,11H2,1-2H3,(H,35,41)(H,36,39)/t12-,17?,18-/m0/s1.

What are the key properties of [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate?

[(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate has a molecular weight of 615.45 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,4,4,5,5,6,6,6-nonafluoro-2-hydroxyhexyl)carbamate is sourced from PubChem (CID 11192832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).