[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate

C38H39F5N2O8S — CID 159554659

IUPAC[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate
SMILESCC1CC(C)(C)N(CCCC(=O)CCCN2CCOCC2)c2cc3c(cc21)C1(OC(=O)c2ccccc21)c1cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c1O3
InChIInChI=1S/C38H39F5N2O8S/c1-22-21-36(2,3)45(13-7-9-23(46)8-6-12-44-14-16-50-17-15-44)30-20-31-27(18-25(22)30)37(26-11-5-4-10-24(26)35(47)52-37)28-19-29(39)34(32(40)33(28)51-31)53-54(48,49)38(41,42)43/h4-5,10-11,18-20,22H,6-9,12-17,21H2,1-3H3
InChIKeyMLECIYLRMTXUAI-UHFFFAOYSA-N
MW778.79 g/mol
LogP7.32
Rot. Bonds10

About [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate

[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate (PubChem CID 159554659) has the molecular formula C38H39F5N2O8S and a molecular weight of 778.79 g/mol. Its IUPAC name is [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate
PubChem CID159554659
Molecular FormulaC38H39F5N2O8S
Molecular Weight778.79 g/mol
Exact Mass778.23
IUPAC Name[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate
SMILESCC1CC(C)(C)N(CCCC(=O)CCCN2CCOCC2)c2cc3c(cc21)C1(OC(=O)c2ccccc21)c1cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c1O3
InChIInChI=1S/C38H39F5N2O8S/c1-22-21-36(2,3)45(13-7-9-23(46)8-6-12-44-14-16-50-17-15-44)30-20-31-27(18-25(22)30)37(26-11-5-4-10-24(26)35(47)52-37)28-19-29(39)34(32(40)33(28)51-31)53-54(48,49)38(41,42)43/h4-5,10-11,18-20,22H,6-9,12-17,21H2,1-3H3
InChIKeyMLECIYLRMTXUAI-UHFFFAOYSA-N
XLogP7.32
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.79
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate?
The IUPAC name of [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate (CID 159554659) is [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate?
The canonical SMILES for [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate is CC1CC(C)(C)N(CCCC(=O)CCCN2CCOCC2)c2cc3c(cc21)C1(OC(=O)c2ccccc21)c1cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c1O3.
What is the InChIKey of [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate?
The InChIKey is MLECIYLRMTXUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F5N2O8S/c1-22-21-36(2,3)45(13-7-9-23(46)8-6-12-44-14-16-50-17-15-44)30-20-31-27(18-25(22)30)37(26-11-5-4-10-24(26)35(47)52-37)28-19-29(39)34(32(40)33(28)51-31)53-54(48,49)38(41,42)43/h4-5,10-11,18-20,22H,6-9,12-17,21H2,1-3H3.
What are the key properties of [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate?
[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate has a molecular weight of 778.79 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159554659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).