4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C43H55FN4O5 — CID 163682665

About 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 163682665) has the molecular formula C43H55FN4O5 and a molecular weight of 726.93 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 163682665
• Molecular Formula: C43H55FN4O5
• Molecular Weight: 726.93 g/mol
• Exact Mass: 726.42
• IUPAC Name: 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: CC12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C43H55FN4O5/c1-42-17-15-29(49)26-28(42)10-11-32-34-12-14-38(43(34,2)18-16-35(32)42)53-23-5-8-39(50)47-19-21-48(22-20-47)41(52)33-24-27(9-13-36(33)44)25-37-30-6-3-4-7-31(30)40(51)46-45-37/h3-4,6-7,9,13,24,28-29,32,34-35,38,49H,5,8,10-12,14-23,25-26H2,1-2H3,(H,46,51)/t28-,29+,32-,34-,35-,38-,42-,43?/m0/s1
• InChIKey: JMCTZMOXVILNAJ-NZKIAMPWSA-N
• XLogP: 6.51
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.93
LogP ≤ 5	6.51
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-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 163682665) is 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

What is the InChIKey of 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is JMCTZMOXVILNAJ-NZKIAMPWSA-N. The full InChI is InChI=1S/C43H55FN4O5/c1-42-17-15-29(49)26-28(42)10-11-32-34-12-14-38(43(34,2)18-16-35(32)42)53-23-5-8-39(50)47-19-21-48(22-20-47)41(52)33-24-27(9-13-36(33)44)25-37-30-6-3-4-7-31(30)40(51)46-45-37/h3-4,6-7,9,13,24,28-29,32,34-35,38,49H,5,8,10-12,14-23,25-26H2,1-2H3,(H,46,51)/t28-,29+,32-,34-,35-,38-,42-,43?/m0/s1.

What are the key properties of 4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[4-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 726.93 g/mol, XLogP of 6.51, 8 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-[4-[[(3R,5S,8R,9S,10S,14S,17S)-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]butanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 163682665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).