tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate

C34H45FN6O5 — CID 176578546

About tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate

tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate (PubChem CID 176578546) has the molecular formula C34H45FN6O5 and a molecular weight of 636.77 g/mol. Its IUPAC name is tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate
• PubChem CID: 176578546
• Molecular Formula: C34H45FN6O5
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.34
• IUPAC Name: tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C34H45FN6O5/c1-34(2,3)46-33(45)37-16-10-6-4-5-9-15-36-23-30(42)40-17-19-41(20-18-40)32(44)27-21-24(13-14-28(27)35)22-29-25-11-7-8-12-26(25)31(43)39-38-29/h7-8,11-14,21,36H,4-6,9-10,15-20,22-23H2,1-3H3,(H,37,45)(H,39,43)
• InChIKey: LFSIXFUNGXSCHL-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate?

The IUPAC name of tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate (CID 176578546) is tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate?

The canonical SMILES for tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

What is the InChIKey of tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate?

The InChIKey is LFSIXFUNGXSCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6O5/c1-34(2,3)46-33(45)37-16-10-6-4-5-9-15-36-23-30(42)40-17-19-41(20-18-40)32(44)27-21-24(13-14-28(27)35)22-29-25-11-7-8-12-26(25)31(43)39-38-29/h7-8,11-14,21,36H,4-6,9-10,15-20,22-23H2,1-3H3,(H,37,45)(H,39,43).

What are the key properties of tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate?

tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate has a molecular weight of 636.77 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate is sourced from PubChem (CID 176578546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).