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

C44H53FN4O5 — CID 153291377

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

4-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 153291377) has the molecular formula C44H53FN4O5 and a molecular weight of 736.93 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 153291377
• Molecular Formula: C44H53FN4O5
• Molecular Weight: 736.93 g/mol
• Exact Mass: 736.40
• IUPAC Name: 4-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2OCCCOCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C44H53FN4O5/c1-44-17-16-33-32-12-10-31(50)28-30(32)9-11-34(33)38(44)13-15-41(44)54-25-5-24-53-23-4-18-48-19-21-49(22-20-48)43(52)37-26-29(8-14-39(37)45)27-40-35-6-2-3-7-36(35)42(51)47-46-40/h2-3,6-8,10,12,14,26,28,33-34,38,41,50H,4-5,9,11,13,15-25,27H2,1H3,(H,47,51)/t33-,34-,38+,41?,44+/m1/s1
• InChIKey: LBVLSJAYGHYORM-FLKRYVFLSA-N
• XLogP: 6.85
• TPSA: 107.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.93
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
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-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 153291377) is 4-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

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

The canonical SMILES for 4-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2OCCCOCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

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

The InChIKey is LBVLSJAYGHYORM-FLKRYVFLSA-N. The full InChI is InChI=1S/C44H53FN4O5/c1-44-17-16-33-32-12-10-31(50)28-30(32)9-11-34(33)38(44)13-15-41(44)54-25-5-24-53-23-4-18-48-19-21-49(22-20-48)43(52)37-26-29(8-14-39(37)45)27-40-35-6-2-3-7-36(35)42(51)47-46-40/h2-3,6-8,10,12,14,26,28,33-34,38,41,50H,4-5,9,11,13,15-25,27H2,1H3,(H,47,51)/t33-,34-,38+,41?,44+/m1/s1.

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

4-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 736.93 g/mol, XLogP of 6.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[4-[3-[3-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 153291377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).