(4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate

C39H36F4N3O5S- — CID 177260872

IUPAC(4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate
SMILESCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)[O-])c2c(F)c(F)c(F)c(F)c2C(=O)N1C
InChIInChI=1S/C39H37F4N3O5S/c1-18-15-37(2,3)45-11-7-9-20-32(45)22(18)13-24-34(20)51-35-21-10-8-12-46-33(21)23(19(16-38(46,4)5)17-52(48,49)50)14-25(35)39(24)27-26(36(47)44(39)6)28(40)30(42)31(43)29(27)41/h13-16H,7-12,17H2,1-6H3,(H,48,49,50)/p-1
InChIKeyGPQYOJXTKVGOHS-UHFFFAOYSA-M
MW734.79 g/mol
LogP7.15
Rot. Bonds2

About (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate

(4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate (PubChem CID 177260872) has the molecular formula C39H36F4N3O5S- and a molecular weight of 734.79 g/mol. Its IUPAC name is (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate.

Molecular Properties

Compound Name(4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate
PubChem CID177260872
Molecular FormulaC39H36F4N3O5S-
Molecular Weight734.79 g/mol
Exact Mass734.23
IUPAC Name(4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate
SMILESCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)[O-])c2c(F)c(F)c(F)c(F)c2C(=O)N1C
InChIInChI=1S/C39H37F4N3O5S/c1-18-15-37(2,3)45-11-7-9-20-32(45)22(18)13-24-34(20)51-35-21-10-8-12-46-33(21)23(19(16-38(46,4)5)17-52(48,49)50)14-25(35)39(24)27-26(36(47)44(39)6)28(40)30(42)31(43)29(27)41/h13-16H,7-12,17H2,1-6H3,(H,48,49,50)/p-1
InChIKeyGPQYOJXTKVGOHS-UHFFFAOYSA-M
XLogP7.15
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.79
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate?
The IUPAC name of (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate (CID 177260872) is (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate.
What is the SMILES notation for (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate?
The canonical SMILES for (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate is CC1=CC(C)(C)N2CCCc3c4c(cc1c32)C1(c2cc3c5c(c2O4)CCCN5C(C)(C)C=C3CS(=O)(=O)[O-])c2c(F)c(F)c(F)c(F)c2C(=O)N1C.
What is the InChIKey of (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate?
The InChIKey is GPQYOJXTKVGOHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H37F4N3O5S/c1-18-15-37(2,3)45-11-7-9-20-32(45)22(18)13-24-34(20)51-35-21-10-8-12-46-33(21)23(19(16-38(46,4)5)17-52(48,49)50)14-25(35)39(24)27-26(36(47)44(39)6)28(40)30(42)31(43)29(27)41/h13-16H,7-12,17H2,1-6H3,(H,48,49,50)/p-1.
What are the key properties of (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate?
(4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate has a molecular weight of 734.79 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4',5',6',7'-tetrafluoro-2',10,10,20,22,22-hexamethyl-3'-oxospiro[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)methanesulfonate is sourced from PubChem (CID 177260872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).