7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

C43H50F8N4O7 — CID 154986115

IUPAC7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCCC(CCOC)CCOCCOCCOc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3C3=CCC=NC(C(F)(F)F)=C3)=C(O)C3(CCCC3)N2C)c(F)c1F
InChIInChI=1S/C43H50F8N4O7/c1-4-27(13-18-59-3)14-19-60-20-21-61-22-23-62-33-12-9-29(36(44)37(33)45)26-55-40(58)35(38(56)41(54(55)2)15-5-6-16-41)39(57)53-32-11-10-30(42(46,47)48)25-31(32)28-8-7-17-52-34(24-28)43(49,50)51/h8-12,17,24-25,27,56H,4-7,13-16,18-23,26H2,1-3H3,(H,53,57)
InChIKeyGPSWWMZKMCLWOC-UHFFFAOYSA-N
MW886.88 g/mol
LogP9.11
Rot. Bonds19

About 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (PubChem CID 154986115) has the molecular formula C43H50F8N4O7 and a molecular weight of 886.88 g/mol. Its IUPAC name is 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.

Molecular Properties

Compound Name7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
PubChem CID154986115
Molecular FormulaC43H50F8N4O7
Molecular Weight886.88 g/mol
Exact Mass886.36
IUPAC Name7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
SMILESCCC(CCOC)CCOCCOCCOc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3C3=CCC=NC(C(F)(F)F)=C3)=C(O)C3(CCCC3)N2C)c(F)c1F
InChIInChI=1S/C43H50F8N4O7/c1-4-27(13-18-59-3)14-19-60-20-21-61-22-23-62-33-12-9-29(36(44)37(33)45)26-55-40(58)35(38(56)41(54(55)2)15-5-6-16-41)39(57)53-32-11-10-30(42(46,47)48)25-31(32)28-8-7-17-52-34(24-28)43(49,50)51/h8-12,17,24-25,27,56H,4-7,13-16,18-23,26H2,1-3H3,(H,53,57)
InChIKeyGPSWWMZKMCLWOC-UHFFFAOYSA-N
XLogP9.11
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.88
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The IUPAC name of 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (CID 154986115) is 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.
What is the SMILES notation for 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The canonical SMILES for 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is CCC(CCOC)CCOCCOCCOc1ccc(CN2C(=O)C(C(=O)Nc3ccc(C(F)(F)F)cc3C3=CCC=NC(C(F)(F)F)=C3)=C(O)C3(CCCC3)N2C)c(F)c1F.
What is the InChIKey of 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
The InChIKey is GPSWWMZKMCLWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F8N4O7/c1-4-27(13-18-59-3)14-19-60-20-21-61-22-23-62-33-12-9-29(36(44)37(33)45)26-55-40(58)35(38(56)41(54(55)2)15-5-6-16-41)39(57)53-32-11-10-30(42(46,47)48)25-31(32)28-8-7-17-52-34(24-28)43(49,50)51/h8-12,17,24-25,27,56H,4-7,13-16,18-23,26H2,1-3H3,(H,53,57).
What are the key properties of 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?
7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide has a molecular weight of 886.88 g/mol, XLogP of 9.11, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-[2-(3-ethyl-5-methoxypentoxy)ethoxy]ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[7-(trifluoromethyl)-3H-azepin-5-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is sourced from PubChem (CID 154986115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).