7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C64H53F6N3O6S — CID 102404585

IUPAC7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1cccc(-c2c(OC)sc(C3=C(c4nc(-c6ccccc6)oc4C)C(F)(F)C(F)(F)C3(F)F)c2C)c1)C5=O
InChIInChI=1S/C64H53F6N3O6S/c1-6-8-10-15-21-37(22-16-11-9-7-2)72-57(74)43-28-24-39-41-26-30-45-51-46(31-27-42(49(41)51)40-25-29-44(58(72)75)50(43)48(39)40)60(77)73(59(45)76)38-23-17-20-36(32-38)47-33(3)55(80-61(47)78-5)53-52(62(65,66)64(69,70)63(53,67)68)54-34(4)79-56(71-54)35-18-13-12-14-19-35/h12-14,17-20,23-32,37H,6-11,15-16,21-22H2,1-5H3
InChIKeySNICVRRNXOUQCA-UHFFFAOYSA-N
MW1106.20 g/mol
LogP17.28
Rot. Bonds17

About 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 102404585) has the molecular formula C64H53F6N3O6S and a molecular weight of 1106.20 g/mol. Its IUPAC name is 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID102404585
Molecular FormulaC64H53F6N3O6S
Molecular Weight1106.20 g/mol
Exact Mass1105.36
IUPAC Name7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1cccc(-c2c(OC)sc(C3=C(c4nc(-c6ccccc6)oc4C)C(F)(F)C(F)(F)C3(F)F)c2C)c1)C5=O
InChIInChI=1S/C64H53F6N3O6S/c1-6-8-10-15-21-37(22-16-11-9-7-2)72-57(74)43-28-24-39-41-26-30-45-51-46(31-27-42(49(41)51)40-25-29-44(58(72)75)50(43)48(39)40)60(77)73(59(45)76)38-23-17-20-36(32-38)47-33(3)55(80-61(47)78-5)53-52(62(65,66)64(69,70)63(53,67)68)54-34(4)79-56(71-54)35-18-13-12-14-19-35/h12-14,17-20,23-32,37H,6-11,15-16,21-22H2,1-5H3
InChIKeySNICVRRNXOUQCA-UHFFFAOYSA-N
XLogP17.28
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.20
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 101440824
7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 177422579
7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 24787964
7-[4-[5-[2,5-didecyl-3,6-dioxo-4-[5-[4-(6,8,17,19-tetraoxo-18-pentadecan-8-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]phenyl]-18-pentadecan-8-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 122368165
11-decoxy-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 118699608
7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 56637739
7-(8-hydroxyquinolin-5-yl)-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 56630062
7-tridecan-7-yl-18-undecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 122391672
11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 132609850
7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone
CID 46849483
15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
CID 54768865

Frequently Asked Questions

What is the IUPAC name of 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 102404585) is 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1cccc(-c2c(OC)sc(C3=C(c4nc(-c6ccccc6)oc4C)C(F)(F)C(F)(F)C3(F)F)c2C)c1)C5=O.
What is the InChIKey of 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is SNICVRRNXOUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53F6N3O6S/c1-6-8-10-15-21-37(22-16-11-9-7-2)72-57(74)43-28-24-39-41-26-30-45-51-46(31-27-42(49(41)51)40-25-29-44(58(72)75)50(43)48(39)40)60(77)73(59(45)76)38-23-17-20-36(32-38)47-33(3)55(80-61(47)78-5)53-52(62(65,66)64(69,70)63(53,67)68)54-34(4)79-56(71-54)35-18-13-12-14-19-35/h12-14,17-20,23-32,37H,6-11,15-16,21-22H2,1-5H3.
What are the key properties of 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1106.20 g/mol, XLogP of 17.28, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102404585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).