4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene

C23H26FN3O7S — CID 168982937

IUPAC4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene
SMILESCOc1cc(OC(=O)N(C)C)cc2oc(=O)c(Cc3cccc(NS(=O)O)c3F)c(CN(C)C)c12
InChIInChI=1S/C23H26FN3O7S/c1-26(2)12-16-15(9-13-7-6-8-17(21(13)24)25-35(30)31)22(28)34-19-11-14(33-23(29)27(3)4)10-18(32-5)20(16)19/h6-8,10-11,25H,9,12H2,1-5H3,(H,30,31)
InChIKeyIJYRLTJDMDGBPA-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.20
Rot. Bonds8

About 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene

4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene (PubChem CID 168982937) has the molecular formula C23H26FN3O7S and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene
PubChem CID168982937
Molecular FormulaC23H26FN3O7S
Molecular Weight507.54 g/mol
Exact Mass507.15
IUPAC Name4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene
SMILESCOc1cc(OC(=O)N(C)C)cc2oc(=O)c(Cc3cccc(NS(=O)O)c3F)c(CN(C)C)c12
InChIInChI=1S/C23H26FN3O7S/c1-26(2)12-16-15(9-13-7-6-8-17(21(13)24)25-35(30)31)22(28)34-19-11-14(33-23(29)27(3)4)10-18(32-5)20(16)19/h6-8,10-11,25H,9,12H2,1-5H3,(H,30,31)
InChIKeyIJYRLTJDMDGBPA-UHFFFAOYSA-N
XLogP3.20
TPSA121.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene?
The IUPAC name of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene (CID 168982937) is 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene.
What is the SMILES notation for 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene?
The canonical SMILES for 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene is COc1cc(OC(=O)N(C)C)cc2oc(=O)c(Cc3cccc(NS(=O)O)c3F)c(CN(C)C)c12.
What is the InChIKey of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene?
The InChIKey is IJYRLTJDMDGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O7S/c1-26(2)12-16-15(9-13-7-6-8-17(21(13)24)25-35(30)31)22(28)34-19-11-14(33-23(29)27(3)4)10-18(32-5)20(16)19/h6-8,10-11,25H,9,12H2,1-5H3,(H,30,31).
What are the key properties of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene?
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene has a molecular weight of 507.54 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene is sourced from PubChem (CID 168982937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).