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

C42H47FN4O5 — CID 153291451

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

4-[[4-fluoro-3-[4-[3-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 153291451) has the molecular formula C42H47FN4O5 and a molecular weight of 706.86 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[3-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-[3-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 153291451
• Molecular Formula: C42H47FN4O5
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.35
• IUPAC Name: 4-[[4-fluoro-3-[4-[3-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C42H47FN4O5/c1-40-15-11-28(48)25-27(40)8-9-31-33(40)12-16-41(2)34(31)13-17-42(41,52)18-14-37(49)46-19-21-47(22-20-46)39(51)32-23-26(7-10-35(32)43)24-36-29-5-3-4-6-30(29)38(50)45-44-36/h3-7,10,23,27,31,33-34,52H,8-9,11-13,15-17,19-22,24-25H2,1-2H3,(H,45,50)/t27-,31+,33-,34-,40-,41-,42+/m0/s1
• InChIKey: DVORAOXUBXZEJG-NYXJHCEZSA-N
• XLogP: 5.28
• TPSA: 123.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-fluoro-3-[4-[3-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 153291451) is 4-[[4-fluoro-3-[4-[3-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

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

The canonical SMILES for 4-[[4-fluoro-3-[4-[3-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

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

The InChIKey is DVORAOXUBXZEJG-NYXJHCEZSA-N. The full InChI is InChI=1S/C42H47FN4O5/c1-40-15-11-28(48)25-27(40)8-9-31-33(40)12-16-41(2)34(31)13-17-42(41,52)18-14-37(49)46-19-21-47(22-20-46)39(51)32-23-26(7-10-35(32)43)24-36-29-5-3-4-6-30(29)38(50)45-44-36/h3-7,10,23,27,31,33-34,52H,8-9,11-13,15-17,19-22,24-25H2,1-2H3,(H,45,50)/t27-,31+,33-,34-,40-,41-,42+/m0/s1.

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

4-[[4-fluoro-3-[4-[3-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 706.86 g/mol, XLogP of 5.28, 3 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-[3-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 153291451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).