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

C43H55FN4O5 — CID 153291466

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

4-[[3-[4-[2-[2-[[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 153291466) has the molecular formula C43H55FN4O5 and a molecular weight of 726.93 g/mol. Its IUPAC name is 4-[[3-[4-[2-[2-[[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[2-[2-[[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 153291466
• Molecular Formula: C43H55FN4O5
• Molecular Weight: 726.93 g/mol
• Exact Mass: 726.42
• IUPAC Name: 4-[[3-[4-[2-[2-[[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: C[C@@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@H]2OCCOCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C43H55FN4O5/c1-42-15-13-30(49)27-29(42)8-9-33-35-10-12-39(43(35,2)16-14-36(33)42)53-24-23-52-22-21-47-17-19-48(20-18-47)41(51)34-25-28(7-11-37(34)44)26-38-31-5-3-4-6-32(31)40(50)46-45-38/h3-7,11,25,29,33,35-36,39H,8-10,12-24,26-27H2,1-2H3,(H,46,50)/t29-,33-,35-,36-,39-,42-,43-/m1/s1
• InChIKey: RWXASHRQTCOWLK-HHDKKNIJSA-N
• XLogP: 6.42
• TPSA: 104.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.93
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[[3-[4-[2-[2-[[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 153291466) is 4-[[3-[4-[2-[2-[[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

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

The canonical SMILES for 4-[[3-[4-[2-[2-[[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is C[C@@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@H]2OCCOCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

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

The InChIKey is RWXASHRQTCOWLK-HHDKKNIJSA-N. The full InChI is InChI=1S/C43H55FN4O5/c1-42-15-13-30(49)27-29(42)8-9-33-35-10-12-39(43(35,2)16-14-36(33)42)53-24-23-52-22-21-47-17-19-48(20-18-47)41(51)34-25-28(7-11-37(34)44)26-38-31-5-3-4-6-32(31)40(50)46-45-38/h3-7,11,25,29,33,35-36,39H,8-10,12-24,26-27H2,1-2H3,(H,46,50)/t29-,33-,35-,36-,39-,42-,43-/m1/s1.

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

4-[[3-[4-[2-[2-[[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 726.93 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[2-[2-[[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 153291466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).