3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide

C41H48FN9O7 — CID 176167954

IUPAC3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide
SMILESCC(=O)NC1=C(N=CC(=C1)N2CCC3(CC2)COC3)C(=O)NCCOCCNCC(=O)N4CCN(CC4)C(=O)C5=C(C=CC(=C5)CC6=NNC(=O)C7=CC=CC=C76)F
InChIInChI=1S/C41H48FN9O7/c1-27(52)46-35-22-29(49-12-8-41(9-13-49)25-58-26-41)23-45-37(35)39(55)44-11-19-57-18-10-43-24-36(53)50-14-16-51(17-15-50)40(56)32-20-28(6-7-33(32)42)21-34-30-4-2-3-5-31(30)38(54)48-47-34/h2-7,20,22-23,43H,8-19,21,24-26H2,1H3,(H,44,55)(H,46,52)(H,48,54)
InChIKeyUPZZYGOPYQNZHZ-UHFFFAOYSA-N
MW797.90 g/mol
LogP1.20
Rot. Bonds14

About 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide

3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide (PubChem CID 176167954) has the molecular formula C41H48FN9O7 and a molecular weight of 797.90 g/mol. Its IUPAC name is 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide
PubChem CID176167954
Molecular FormulaC41H48FN9O7
Molecular Weight797.90 g/mol
Exact Mass797.37
IUPAC Name3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide
SMILESCC(=O)NC1=C(N=CC(=C1)N2CCC3(CC2)COC3)C(=O)NCCOCCNCC(=O)N4CCN(CC4)C(=O)C5=C(C=CC(=C5)CC6=NNC(=O)C7=CC=CC=C76)F
InChIInChI=1S/C41H48FN9O7/c1-27(52)46-35-22-29(49-12-8-41(9-13-49)25-58-26-41)23-45-37(35)39(55)44-11-19-57-18-10-43-24-36(53)50-14-16-51(17-15-50)40(56)32-20-28(6-7-33(32)42)21-34-30-4-2-3-5-31(30)38(54)48-47-34/h2-7,20,22-23,43H,8-19,21,24-26H2,1H3,(H,44,55)(H,46,52)(H,48,54)
InChIKeyUPZZYGOPYQNZHZ-UHFFFAOYSA-N
XLogP1.20
TPSA187.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity1500

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.90
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide?
The IUPAC name of 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide (CID 176167954) is 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide is CC(=O)NC1=C(N=CC(=C1)N2CCC3(CC2)COC3)C(=O)NCCOCCNCC(=O)N4CCN(CC4)C(=O)C5=C(C=CC(=C5)CC6=NNC(=O)C7=CC=CC=C76)F.
What is the InChIKey of 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide?
The InChIKey is UPZZYGOPYQNZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN9O7/c1-27(52)46-35-22-29(49-12-8-41(9-13-49)25-58-26-41)23-45-37(35)39(55)44-11-19-57-18-10-43-24-36(53)50-14-16-51(17-15-50)40(56)32-20-28(6-7-33(32)42)21-34-30-4-2-3-5-31(30)38(54)48-47-34/h2-7,20,22-23,43H,8-19,21,24-26H2,1H3,(H,44,55)(H,46,52)(H,48,54).
What are the key properties of 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide?
3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide has a molecular weight of 797.90 g/mol, XLogP of 1.20, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-2-carboxamide is sourced from PubChem (CID 176167954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).