4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C43H53F3N4O5 — CID 171927725

IUPAC4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC12CCC(F)(F)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@H]2OCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C43H53F3N4O5/c1-41-15-16-43(45,46)25-28(41)8-9-31-33-10-12-37(42(33,2)14-13-34(31)41)55-22-21-54-26-38(51)49-17-19-50(20-18-49)40(53)32-23-27(7-11-35(32)44)24-36-29-5-3-4-6-30(29)39(52)48-47-36/h3-7,11,23,28,31,33-34,37H,8-10,12-22,24-26H2,1-2H3,(H,48,52)/t28-,31-,33-,34-,37-,41?,42-/m1/s1
InChIKeyIYLMCPIGLOGSOD-YNDAVPCMSA-N
MW762.91 g/mol
LogP7.02
Rot. Bonds9

About 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 171927725) has the molecular formula C43H53F3N4O5 and a molecular weight of 762.91 g/mol. Its IUPAC name is 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID171927725
Molecular FormulaC43H53F3N4O5
Molecular Weight762.91 g/mol
Exact Mass762.40
IUPAC Name4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC12CCC(F)(F)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@H]2OCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C43H53F3N4O5/c1-41-15-16-43(45,46)25-28(41)8-9-31-33-10-12-37(42(33,2)14-13-34(31)41)55-22-21-54-26-38(51)49-17-19-50(20-18-49)40(53)32-23-27(7-11-35(32)44)24-36-29-5-3-4-6-30(29)39(52)48-47-36/h3-7,11,23,28,31,33-34,37H,8-10,12-22,24-26H2,1-2H3,(H,48,52)/t28-,31-,33-,34-,37-,41?,42-/m1/s1
InChIKeyIYLMCPIGLOGSOD-YNDAVPCMSA-N
XLogP7.02
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 171927725) is 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC12CCC(F)(F)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@H]2OCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IYLMCPIGLOGSOD-YNDAVPCMSA-N. The full InChI is InChI=1S/C43H53F3N4O5/c1-41-15-16-43(45,46)25-28(41)8-9-31-33-10-12-37(42(33,2)14-13-34(31)41)55-22-21-54-26-38(51)49-17-19-50(20-18-49)40(53)32-23-27(7-11-35(32)44)24-36-29-5-3-4-6-30(29)39(52)48-47-36/h3-7,11,23,28,31,33-34,37H,8-10,12-22,24-26H2,1-2H3,(H,48,52)/t28-,31-,33-,34-,37-,41?,42-/m1/s1.
What are the key properties of 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 762.91 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[2-[2-[[(5R,8S,9R,13R,14R,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 171927725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).