[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid

C48H44Cl2F3N3O8S — CID 175615403

IUPAC[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1OCC(=O)Oc1c(F)c(C)cc(F)c1F
InChIInChI=1S/C48H44Cl2F3N3O8S/c1-7-24-19-46(3,4)54-14-8-10-26-40(54)28(24)17-30-42(26)64-43-27-11-9-15-55-41(27)29(25(20-47(55,5)6)22-65(59,60)61)18-31(43)48(30)37-33(50)13-12-32(49)36(37)45(58)56(48)62-21-35(57)63-44-38(52)23(2)16-34(51)39(44)53/h12-13,16-20H,7-11,14-15,21-22H2,1-6H3,(H,59,60,61)
InChIKeyDLZHLXKFXAAGCJ-UHFFFAOYSA-N
MW950.86 g/mol
LogP10.26
Rot. Bonds7

About [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid

[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid (PubChem CID 175615403) has the molecular formula C48H44Cl2F3N3O8S and a molecular weight of 950.86 g/mol. Its IUPAC name is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid
PubChem CID175615403
Molecular FormulaC48H44Cl2F3N3O8S
Molecular Weight950.86 g/mol
Exact Mass949.22
IUPAC Name[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid
SMILESCCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1OCC(=O)Oc1c(F)c(C)cc(F)c1F
InChIInChI=1S/C48H44Cl2F3N3O8S/c1-7-24-19-46(3,4)54-14-8-10-26-40(54)28(24)17-30-42(26)64-43-27-11-9-15-55-41(27)29(25(20-47(55,5)6)22-65(59,60)61)18-31(43)48(30)37-33(50)13-12-32(49)36(37)45(58)56(48)62-21-35(57)63-44-38(52)23(2)16-34(51)39(44)53/h12-13,16-20H,7-11,14-15,21-22H2,1-6H3,(H,59,60,61)
InChIKeyDLZHLXKFXAAGCJ-UHFFFAOYSA-N
XLogP10.26
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.86
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The IUPAC name of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid (CID 175615403) is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid.
What is the SMILES notation for [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The canonical SMILES for [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid is CCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)O)c2c(Cl)ccc(Cl)c2C(=O)N1OCC(=O)Oc1c(F)c(C)cc(F)c1F.
What is the InChIKey of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
The InChIKey is DLZHLXKFXAAGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44Cl2F3N3O8S/c1-7-24-19-46(3,4)54-14-8-10-26-40(54)28(24)17-30-42(26)64-43-27-11-9-15-55-41(27)29(25(20-47(55,5)6)22-65(59,60)61)18-31(43)48(30)37-33(50)13-12-32(49)36(37)45(58)56(48)62-21-35(57)63-44-38(52)23(2)16-34(51)39(44)53/h12-13,16-20H,7-11,14-15,21-22H2,1-6H3,(H,59,60,61).
What are the key properties of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid?
[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid has a molecular weight of 950.86 g/mol, XLogP of 10.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,6-trifluoro-5-methylphenoxy)ethoxy]spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene-16,1'-isoindole]-12-yl]methanesulfonic acid is sourced from PubChem (CID 175615403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).