5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid

C41H39BrFN7O9 — CID 177118687

IUPAC5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H39BrFN7O9/c42-28-22-32(40(55)56)36(45-23-28)38(53)44-12-18-58-19-17-50(41(57)59-25-26-6-2-1-3-7-26)24-35(51)48-13-15-49(16-14-48)39(54)31-20-27(10-11-33(31)43)21-34-29-8-4-5-9-30(29)37(52)47-46-34/h1-11,20,22-23H,12-19,21,24-25H2,(H,44,53)(H,47,52)(H,55,56)
InChIKeySCZZVJFEBJCIRG-UHFFFAOYSA-N
MW872.70 g/mol
LogP3.88
Rot. Bonds15

About 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid

5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid (PubChem CID 177118687) has the molecular formula C41H39BrFN7O9 and a molecular weight of 872.70 g/mol. Its IUPAC name is 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
PubChem CID177118687
Molecular FormulaC41H39BrFN7O9
Molecular Weight872.70 g/mol
Exact Mass871.20
IUPAC Name5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H39BrFN7O9/c42-28-22-32(40(55)56)36(45-23-28)38(53)44-12-18-58-19-17-50(41(57)59-25-26-6-2-1-3-7-26)24-35(51)48-13-15-49(16-14-48)39(54)31-20-27(10-11-33(31)43)21-34-29-8-4-5-9-30(29)37(52)47-46-34/h1-11,20,22-23H,12-19,21,24-25H2,(H,44,53)(H,47,52)(H,55,56)
InChIKeySCZZVJFEBJCIRG-UHFFFAOYSA-N
XLogP3.88
TPSA204.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500872.70
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid (CID 177118687) is 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cc(Br)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?
The InChIKey is SCZZVJFEBJCIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39BrFN7O9/c42-28-22-32(40(55)56)36(45-23-28)38(53)44-12-18-58-19-17-50(41(57)59-25-26-6-2-1-3-7-26)24-35(51)48-13-15-49(16-14-48)39(54)31-20-27(10-11-33(31)43)21-34-29-8-4-5-9-30(29)37(52)47-46-34/h1-11,20,22-23H,12-19,21,24-25H2,(H,44,53)(H,47,52)(H,55,56).
What are the key properties of 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?
5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid has a molecular weight of 872.70 g/mol, XLogP of 3.88, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 177118687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).