[5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate

C41H29F7N2O10S — CID 118284467

IUPAC[5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate
SMILESCCc1ccc2cc(C(=O)NC3CCC(NC(=O)c4ccc5c(c4)C(=O)OC54c5cc(F)c(C)c(F)c5Oc5c4cc(F)c(OS(=O)(=O)C(F)(F)F)c5F)CC3)c(=O)oc2c1
InChIInChI=1S/C41H29F7N2O10S/c1-3-18-4-5-19-13-24(38(53)57-30(19)12-18)37(52)50-22-9-7-21(8-10-22)49-36(51)20-6-11-25-23(14-20)39(54)59-40(25)26-15-28(42)17(2)31(44)33(26)58-34-27(40)16-29(43)35(32(34)45)60-61(55,56)41(46,47)48/h4-6,11-16,21-22H,3,7-10H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyCLVUNLZRMOWQSW-UHFFFAOYSA-N
MW874.74 g/mol
LogP7.49
Rot. Bonds7

About [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate

[5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate (PubChem CID 118284467) has the molecular formula C41H29F7N2O10S and a molecular weight of 874.74 g/mol. Its IUPAC name is [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate
PubChem CID118284467
Molecular FormulaC41H29F7N2O10S
Molecular Weight874.74 g/mol
Exact Mass874.14
IUPAC Name[5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate
SMILESCCc1ccc2cc(C(=O)NC3CCC(NC(=O)c4ccc5c(c4)C(=O)OC54c5cc(F)c(C)c(F)c5Oc5c4cc(F)c(OS(=O)(=O)C(F)(F)F)c5F)CC3)c(=O)oc2c1
InChIInChI=1S/C41H29F7N2O10S/c1-3-18-4-5-19-13-24(38(53)57-30(19)12-18)37(52)50-22-9-7-21(8-10-22)49-36(51)20-6-11-25-23(14-20)39(54)59-40(25)26-15-28(42)17(2)31(44)33(26)58-34-27(40)16-29(43)35(32(34)45)60-61(55,56)41(46,47)48/h4-6,11-16,21-22H,3,7-10H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyCLVUNLZRMOWQSW-UHFFFAOYSA-N
XLogP7.49
TPSA167.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.74
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

dipotassium;N-(4-aminocyclohexyl)-7-methyl-2-oxochromene-3-carboxamide;hydride;methane;methanol;methyl formate;oxido formate;[2',4',5',7'-tetrafluoro-6'-methyl-5-[2-[4-[(7-methyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]acetyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;[2',4',5',7'-tetrafluoro-6'-methyl-6-[2-[4-[(7-methyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]acetyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 162234737
(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 118284491
3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 10721007
N-cyclopropyl-7-fluoro-2-oxochromene-3-carboxamide
CID 110486348
[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate
CID 86620853
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 19186075
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide
CID 18121067
2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid
CID 22134873
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
2-oxo-N-piperidin-4-ylchromene-3-carboxamide
CID 43345783

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate (CID 118284467) is [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate is CCc1ccc2cc(C(=O)NC3CCC(NC(=O)c4ccc5c(c4)C(=O)OC54c5cc(F)c(C)c(F)c5Oc5c4cc(F)c(OS(=O)(=O)C(F)(F)F)c5F)CC3)c(=O)oc2c1.
What is the InChIKey of [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate?
The InChIKey is CLVUNLZRMOWQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29F7N2O10S/c1-3-18-4-5-19-13-24(38(53)57-30(19)12-18)37(52)50-22-9-7-21(8-10-22)49-36(51)20-6-11-25-23(14-20)39(54)59-40(25)26-15-28(42)17(2)31(44)33(26)58-34-27(40)16-29(43)35(32(34)45)60-61(55,56)41(46,47)48/h4-6,11-16,21-22H,3,7-10H2,1-2H3,(H,49,51)(H,50,52).
What are the key properties of [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate?
[5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate has a molecular weight of 874.74 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118284467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).