1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one

C46H62FN3O5 — CID 157397702

About 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one

1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one (PubChem CID 157397702) has the molecular formula C46H62FN3O5 and a molecular weight of 756.02 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one.

Molecular Properties

• Compound Name: 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one
• PubChem CID: 157397702
• Molecular Formula: C46H62FN3O5
• Molecular Weight: 756.02 g/mol
• Exact Mass: 755.47
• IUPAC Name: 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one
• SMILES: C[C@]12CCC(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCCOCCCN3CCN(C(=O)c4cc(CC5=NCC(=O)c6ccccc65)ccc4F)CC3)CC[C@@H]12
• InChI: InChI=1S/C46H62FN3O5/c1-45-17-15-33(51)29-32(45)10-11-36-38-12-14-43(46(38,2)18-16-39(36)45)55-26-6-25-54-24-5-19-49-20-22-50(23-21-49)44(53)37-27-31(9-13-40(37)47)28-41-34-7-3-4-8-35(34)42(52)30-48-41/h3-4,7-9,13,27,32-33,36,38-39,43,51H,5-6,10-12,14-26,28-30H2,1-2H3/t32-,33?,36-,38-,39-,43-,45-,46-/m0/s1
• InChIKey: BMTRKWMSMJVOFA-WEJZOEFWSA-N
• XLogP: 7.40
• TPSA: 91.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.02
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
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 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one?

The IUPAC name of 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one (CID 157397702) is 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one.

What is the SMILES notation for 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one?

The canonical SMILES for 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one is C[C@]12CCC(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCCOCCCN3CCN(C(=O)c4cc(CC5=NCC(=O)c6ccccc65)ccc4F)CC3)CC[C@@H]12.

What is the InChIKey of 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one?

The InChIKey is BMTRKWMSMJVOFA-WEJZOEFWSA-N. The full InChI is InChI=1S/C46H62FN3O5/c1-45-17-15-33(51)29-32(45)10-11-36-38-12-14-43(46(38,2)18-16-39(36)45)55-26-6-25-54-24-5-19-49-20-22-50(23-21-49)44(53)37-27-31(9-13-40(37)47)28-41-34-7-3-4-8-35(34)42(52)30-48-41/h3-4,7-9,13,27,32-33,36,38-39,43,51H,5-6,10-12,14-26,28-30H2,1-2H3/t32-,33?,36-,38-,39-,43-,45-,46-/m0/s1.

What are the key properties of 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one?

1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one has a molecular weight of 756.02 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-fluoro-3-[4-[3-[3-[[(5S,8R,9S,10S,13S,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]propoxy]propyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one is sourced from PubChem (CID 157397702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).