4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C45H59FN4O5 — CID 153291507

About 4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 153291507) has the molecular formula C45H59FN4O5 and a molecular weight of 754.99 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 153291507
• Molecular Formula: C45H59FN4O5
• Molecular Weight: 754.99 g/mol
• Exact Mass: 754.45
• IUPAC Name: 4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(OCCCCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC[C@@H]12
• InChI: InChI=1S/C45H59FN4O5/c1-44-19-17-31(51)28-30(44)12-13-34-36-14-16-40(45(36,2)20-18-37(34)44)55-25-7-3-4-10-41(52)49-21-23-50(24-22-49)43(54)35-26-29(11-15-38(35)46)27-39-32-8-5-6-9-33(32)42(53)48-47-39/h5-6,8-9,11,15,26,30-31,34,36-37,40,51H,3-4,7,10,12-14,16-25,27-28H2,1-2H3,(H,48,53)/t30-,31+,34-,36-,37-,40?,44-,45-/m0/s1
• InChIKey: BKBNVQMIZBDRIJ-AYWCLSMGSA-N
• XLogP: 7.29
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.99
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 153291507) is 4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

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

The canonical SMILES for 4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(OCCCCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC[C@@H]12.

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

The InChIKey is BKBNVQMIZBDRIJ-AYWCLSMGSA-N. The full InChI is InChI=1S/C45H59FN4O5/c1-44-19-17-31(51)28-30(44)12-13-34-36-14-16-40(45(36,2)20-18-37(34)44)55-25-7-3-4-10-41(52)49-21-23-50(24-22-49)43(54)35-26-29(11-15-38(35)46)27-39-32-8-5-6-9-33(32)42(53)48-47-39/h5-6,8-9,11,15,26,30-31,34,36-37,40,51H,3-4,7,10,12-14,16-25,27-28H2,1-2H3,(H,48,53)/t30-,31+,34-,36-,37-,40?,44-,45-/m0/s1.

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

4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 754.99 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[4-[6-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 153291507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).