methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate

C24H24FNO5 — CID 4913894

IUPACmethyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(F)cc1)C3
InChIInChI=1S/C24H24FNO5/c1-14-19-10-17-12-26(9-8-16-4-6-18(25)7-5-16)13-30-22(17)15(2)23(19)31-24(28)20(14)11-21(27)29-3/h4-7,10H,8-9,11-13H2,1-3H3
InChIKeyQAPKMMVLUALRFL-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.66
Rot. Bonds5

About methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate

methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate (PubChem CID 4913894) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
PubChem CID4913894
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(F)cc1)C3
InChIInChI=1S/C24H24FNO5/c1-14-19-10-17-12-26(9-8-16-4-6-18(25)7-5-16)13-30-22(17)15(2)23(19)31-24(28)20(14)11-21(27)29-3/h4-7,10H,8-9,11-13H2,1-3H3
InChIKeyQAPKMMVLUALRFL-UHFFFAOYSA-N
XLogP3.66
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The IUPAC name of methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate (CID 4913894) is methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate is COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(F)cc1)C3.
What is the InChIKey of methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
The InChIKey is QAPKMMVLUALRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5/c1-14-19-10-17-12-26(9-8-16-4-6-18(25)7-5-16)13-30-22(17)15(2)23(19)31-24(28)20(14)11-21(27)29-3/h4-7,10H,8-9,11-13H2,1-3H3.
What are the key properties of methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate?
methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate has a molecular weight of 425.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(4-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate is sourced from PubChem (CID 4913894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).