tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate

C39H45FN6O8 — CID 177118679

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

tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate (PubChem CID 177118679) has the molecular formula C39H45FN6O8 and a molecular weight of 744.82 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate
• PubChem CID: 177118679
• Molecular Formula: C39H45FN6O8
• Molecular Weight: 744.82 g/mol
• Exact Mass: 744.33
• IUPAC Name: tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCOCCNC(=O)OCc1ccccc1)CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C39H45FN6O8/c1-39(2,3)54-38(51)46(20-22-52-21-15-41-37(50)53-26-27-9-5-4-6-10-27)25-34(47)44-16-18-45(19-17-44)36(49)31-23-28(13-14-32(31)40)24-33-29-11-7-8-12-30(29)35(48)43-42-33/h4-14,23H,15-22,24-26H2,1-3H3,(H,41,50)(H,43,48)
• InChIKey: IIFYMGJHZAEVOH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 163.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.82
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate (CID 177118679) is tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)N(CCOCCNC(=O)OCc1ccccc1)CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

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

The InChIKey is IIFYMGJHZAEVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN6O8/c1-39(2,3)54-38(51)46(20-22-52-21-15-41-37(50)53-26-27-9-5-4-6-10-27)25-34(47)44-16-18-45(19-17-44)36(49)31-23-28(13-14-32(31)40)24-33-29-11-7-8-12-30(29)35(48)43-42-33/h4-14,23H,15-22,24-26H2,1-3H3,(H,41,50)(H,43,48).

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

tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate has a molecular weight of 744.82 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate is sourced from PubChem (CID 177118679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).