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

C40H45FN2O4 — CID 155308442

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

4-[[4-fluoro-3-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155308442) has the molecular formula C40H45FN2O4 and a molecular weight of 636.81 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 155308442
• Molecular Formula: C40H45FN2O4
• Molecular Weight: 636.81 g/mol
• Exact Mass: 636.34
• IUPAC Name: 4-[[4-fluoro-3-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OCCCCCCC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
• InChI: InChI=1S/C40H45FN2O4/c1-40-20-19-29-28-15-13-27(44)24-26(28)12-14-30(29)34(40)16-18-38(40)47-21-7-3-2-4-10-37(45)33-22-25(11-17-35(33)41)23-36-31-8-5-6-9-32(31)39(46)43-42-36/h5-6,8-9,11,17,22,24,30,34,38H,2-4,7,10,12-16,18-21,23H2,1H3,(H,43,46)/t30-,34+,38+,40+/m1/s1
• InChIKey: NNNURAVWPVNRRL-GYNFYADBSA-N
• XLogP: 8.38
• TPSA: 89.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.81
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one (CID 155308442) is 4-[[4-fluoro-3-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one.

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

The canonical SMILES for 4-[[4-fluoro-3-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one is C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OCCCCCCC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.

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

The InChIKey is NNNURAVWPVNRRL-GYNFYADBSA-N. The full InChI is InChI=1S/C40H45FN2O4/c1-40-20-19-29-28-15-13-27(44)24-26(28)12-14-30(29)34(40)16-18-38(40)47-21-7-3-2-4-10-37(45)33-22-25(11-17-35(33)41)23-36-31-8-5-6-9-32(31)39(46)43-42-36/h5-6,8-9,11,17,22,24,30,34,38H,2-4,7,10,12-16,18-21,23H2,1H3,(H,43,46)/t30-,34+,38+,40+/m1/s1.

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

4-[[4-fluoro-3-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 636.81 g/mol, XLogP of 8.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[7-[[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]heptanoyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 155308442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).