8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate

C21H26F2N2O6 — CID 168735089

IUPAC8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate
SMILESCNC(=O)OCCCCCCCCN(C)C(=O)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C21H26F2N2O6/c1-24-21(29)30-10-8-6-4-3-5-7-9-25(2)19(27)14-11-13-12-15(22)17(26)16(23)18(13)31-20(14)28/h11-12,26H,3-10H2,1-2H3,(H,24,29)
InChIKeyIDTGFUHTJGWFJY-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.55
Rot. Bonds10

About 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate

8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate (PubChem CID 168735089) has the molecular formula C21H26F2N2O6 and a molecular weight of 440.44 g/mol. Its IUPAC name is 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate.

Molecular Properties

Compound Name8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate
PubChem CID168735089
Molecular FormulaC21H26F2N2O6
Molecular Weight440.44 g/mol
Exact Mass440.18
IUPAC Name8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate
SMILESCNC(=O)OCCCCCCCCN(C)C(=O)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C21H26F2N2O6/c1-24-21(29)30-10-8-6-4-3-5-7-9-25(2)19(27)14-11-13-12-15(22)17(26)16(23)18(13)31-20(14)28/h11-12,26H,3-10H2,1-2H3,(H,24,29)
InChIKeyIDTGFUHTJGWFJY-UHFFFAOYSA-N
XLogP3.55
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate?
The IUPAC name of 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate (CID 168735089) is 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate.
What is the SMILES notation for 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate?
The canonical SMILES for 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate is CNC(=O)OCCCCCCCCN(C)C(=O)c1cc2cc(F)c(O)c(F)c2oc1=O.
What is the InChIKey of 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate?
The InChIKey is IDTGFUHTJGWFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O6/c1-24-21(29)30-10-8-6-4-3-5-7-9-25(2)19(27)14-11-13-12-15(22)17(26)16(23)18(13)31-20(14)28/h11-12,26H,3-10H2,1-2H3,(H,24,29).
What are the key properties of 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate?
8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate has a molecular weight of 440.44 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-methylamino]octyl N-methylcarbamate is sourced from PubChem (CID 168735089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).