4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one

C44H53FN4O5 — CID 166649180

About 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 166649180) has the molecular formula C44H53FN4O5 and a molecular weight of 736.93 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 166649180
• Molecular Formula: C44H53FN4O5
• Molecular Weight: 736.93 g/mol
• Exact Mass: 736.40
• IUPAC Name: 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: C[C@]12C[C@H](CCCCCC(=O)N3CCN(C(O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C44H53FN4O5/c1-44-26-29(41-31-15-13-30(50)25-28(31)12-14-34(41)36(44)16-18-39(44)51)7-3-2-4-10-40(52)48-19-21-49(22-20-48)43(54)35-23-27(11-17-37(35)45)24-38-32-8-5-6-9-33(32)42(53)47-46-38/h5-6,8-9,11,17,23,25,29,34,36,39,43,51,54H,2-4,7,10,12-16,18-22,24,26H2,1H3,(H,47,53)/t29-,34-,36-,39-,43?,44-/m0/s1
• InChIKey: BLKCHDYDQUTKRY-LGRWHXACSA-N
• XLogP: 6.53
• TPSA: 126.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.93
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
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-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one (CID 166649180) is 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one is C[C@]12C[C@H](CCCCCC(=O)N3CCN(C(O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O.

What is the InChIKey of 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is BLKCHDYDQUTKRY-LGRWHXACSA-N. The full InChI is InChI=1S/C44H53FN4O5/c1-44-26-29(41-31-15-13-30(50)25-28(31)12-14-34(41)36(44)16-18-39(44)51)7-3-2-4-10-40(52)48-19-21-49(22-20-48)43(54)35-23-27(11-17-37(35)45)24-38-32-8-5-6-9-33(32)42(53)47-46-38/h5-6,8-9,11,17,23,25,29,34,36,39,43,51,54H,2-4,7,10,12-16,18-22,24,26H2,1H3,(H,47,53)/t29-,34-,36-,39-,43?,44-/m0/s1.

What are the key properties of 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 736.93 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[hydroxy-[4-[6-[(8S,11S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazin-1-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 166649180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).