4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C44H57F3N4O3 — CID 171927730

About 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 171927730) has the molecular formula C44H57F3N4O3 and a molecular weight of 746.96 g/mol. Its IUPAC name is 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 171927730
• Molecular Formula: C44H57F3N4O3
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.44
• IUPAC Name: 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: CC12CCC(F)(F)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@H]2OCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C44H57F3N4O3/c1-42-18-19-44(46,47)28-30(42)11-12-33-35-13-15-39(43(35,2)17-16-36(33)42)54-25-7-3-6-20-50-21-23-51(24-22-50)41(53)34-26-29(10-14-37(34)45)27-38-31-8-4-5-9-32(31)40(52)49-48-38/h4-5,8-10,14,26,30,33,35-36,39H,3,6-7,11-13,15-25,27-28H2,1-2H3,(H,49,52)/t30-,33-,35-,36-,39-,42?,43-/m1/s1
• InChIKey: KCZMNQIPCZNFEA-ZGILORCXSA-N
• XLogP: 8.64
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 171927730) is 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC12CCC(F)(F)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@H]2OCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

What is the InChIKey of 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is KCZMNQIPCZNFEA-ZGILORCXSA-N. The full InChI is InChI=1S/C44H57F3N4O3/c1-42-18-19-44(46,47)28-30(42)11-12-33-35-13-15-39(43(35,2)17-16-36(33)42)54-25-7-3-6-20-50-21-23-51(24-22-50)41(53)34-26-29(10-14-37(34)45)27-38-31-8-4-5-9-32(31)40(52)49-48-38/h4-5,8-10,14,26,30,33,35-36,39H,3,6-7,11-13,15-25,27-28H2,1-2H3,(H,49,52)/t30-,33-,35-,36-,39-,42?,43-/m1/s1.

What are the key properties of 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 746.96 g/mol, XLogP of 8.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[5-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 171927730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).