9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C56H51F3N6O7 — CID 177118560

About 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177118560) has the molecular formula C56H51F3N6O7 and a molecular weight of 977.05 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 177118560
• Molecular Formula: C56H51F3N6O7
• Molecular Weight: 977.05 g/mol
• Exact Mass: 976.38
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCc1cccc(-c2cc(F)c(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCC3c4ccccc4-c4ccccc43)c(F)c2)c1
• InChI: InChI=1S/C56H51F3N6O7/c1-2-35-10-9-11-37(28-35)38-31-48(58)52(49(59)32-38)54(68)60-20-26-71-27-25-65(56(70)72-34-46-41-14-5-3-12-39(41)40-13-4-6-15-42(40)46)33-51(66)63-21-23-64(24-22-63)55(69)45-29-36(18-19-47(45)57)30-50-43-16-7-8-17-44(43)53(67)62-61-50/h3-19,28-29,31-32,46H,2,20-27,30,33-34H2,1H3,(H,60,68)(H,62,67)
• InChIKey: UODNQKNHLFCCCV-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 154.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.05
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 177118560) is 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is CCc1cccc(-c2cc(F)c(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCC3c4ccccc4-c4ccccc43)c(F)c2)c1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is UODNQKNHLFCCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51F3N6O7/c1-2-35-10-9-11-37(28-35)38-31-48(58)52(49(59)32-38)54(68)60-20-26-71-27-25-65(56(70)72-34-46-41-14-5-3-12-39(41)40-13-4-6-15-42(40)46)33-51(66)63-21-23-64(24-22-63)55(69)45-29-36(18-19-47(45)57)30-50-43-16-7-8-17-44(43)53(67)62-61-50/h3-19,28-29,31-32,46H,2,20-27,30,33-34H2,1H3,(H,60,68)(H,62,67).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 977.05 g/mol, XLogP of 8.14, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[2-[[4-(3-ethylphenyl)-2,6-difluorobenzoyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177118560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).