benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate

C25H24F5N3O5 — CID 4290467

About benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 4290467) has the molecular formula C25H24F5N3O5 and a molecular weight of 541.47 g/mol. Its IUPAC name is benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 4290467
• Molecular Formula: C25H24F5N3O5
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate
• SMILES: O=C(C=Cc1c(F)c(F)c(F)c(F)c1F)NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C25H24F5N3O5/c26-19-16(20(27)22(29)23(30)21(19)28)7-8-18(35)31-17(13-34)24(36)32-9-4-10-33(12-11-32)25(37)38-14-15-5-2-1-3-6-15/h1-3,5-8,17,34H,4,9-14H2,(H,31,35)
• InChIKey: RHKVHEYOXRNBFY-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate (CID 4290467) is benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate is O=C(C=Cc1c(F)c(F)c(F)c(F)c1F)NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate?

The InChIKey is RHKVHEYOXRNBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N3O5/c26-19-16(20(27)22(29)23(30)21(19)28)7-8-18(35)31-17(13-34)24(36)32-9-4-10-33(12-11-32)25(37)38-14-15-5-2-1-3-6-15/h1-3,5-8,17,34H,4,9-14H2,(H,31,35).

What are the key properties of benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate?

benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 541.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 4290467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).