[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)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

C47H41Cl2F4N3O8S — CID 175615443

IUPAC[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)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(F)cc(F)c1F
InChIInChI=1S/C47H41Cl2F4N3O8S/c1-6-22-18-45(2,3)54-13-7-9-24-39(54)26(22)15-28-41(24)64-42-25-10-8-14-55-40(25)27(23(19-46(55,4)5)21-65(59,60)61)16-29(42)47(28)36-31(49)12-11-30(48)35(36)44(58)56(47)62-20-34(57)63-43-37(52)32(50)17-33(51)38(43)53/h11-12,15-19H,6-10,13-14,20-21H2,1-5H3,(H,59,60,61)
InChIKeyIHFHQGSCULZYKM-UHFFFAOYSA-N
MW954.82 g/mol
LogP10.09
Rot. Bonds7

About [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)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-(2,3,5,6-tetrafluorophenoxy)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 175615443) has the molecular formula C47H41Cl2F4N3O8S and a molecular weight of 954.82 g/mol. Its IUPAC name is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)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-(2,3,5,6-tetrafluorophenoxy)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 CID175615443
Molecular FormulaC47H41Cl2F4N3O8S
Molecular Weight954.82 g/mol
Exact Mass953.19
IUPAC Name[4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)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(F)cc(F)c1F
InChIInChI=1S/C47H41Cl2F4N3O8S/c1-6-22-18-45(2,3)54-13-7-9-24-39(54)26(22)15-28-41(24)64-42-25-10-8-14-55-40(25)27(23(19-46(55,4)5)21-65(59,60)61)16-29(42)47(28)36-31(49)12-11-30(48)35(36)44(58)56(47)62-20-34(57)63-43-37(52)32(50)17-33(51)38(43)53/h11-12,15-19H,6-10,13-14,20-21H2,1-5H3,(H,59,60,61)
InChIKeyIHFHQGSCULZYKM-UHFFFAOYSA-N
XLogP10.09
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.82
LogP ≤ 510.09
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-(2,3,5,6-tetrafluorophenoxy)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-(2,3,5,6-tetrafluorophenoxy)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-(2,3,5,6-tetrafluorophenoxy)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 175615443) is [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)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-(2,3,5,6-tetrafluorophenoxy)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-(2,3,5,6-tetrafluorophenoxy)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(F)cc(F)c1F.
What is the InChIKey of [4',7'-dichloro-20-ethyl-10,10,22,22-tetramethyl-3'-oxo-2'-[2-oxo-2-(2,3,5,6-tetrafluorophenoxy)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 IHFHQGSCULZYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41Cl2F4N3O8S/c1-6-22-18-45(2,3)54-13-7-9-24-39(54)26(22)15-28-41(24)64-42-25-10-8-14-55-40(25)27(23(19-46(55,4)5)21-65(59,60)61)16-29(42)47(28)36-31(49)12-11-30(48)35(36)44(58)56(47)62-20-34(57)63-43-37(52)32(50)17-33(51)38(43)53/h11-12,15-19H,6-10,13-14,20-21H2,1-5H3,(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-(2,3,5,6-tetrafluorophenoxy)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-(2,3,5,6-tetrafluorophenoxy)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 954.82 g/mol, XLogP of 10.09, 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-(2,3,5,6-tetrafluorophenoxy)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 175615443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).