methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate

C16H19FN2O3 — CID 163219127

IUPACmethyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate
SMILESCCn1nc(CC(=O)OC)c(=O)c2ccc(C(C)(C)F)cc21
InChIInChI=1S/C16H19FN2O3/c1-5-19-13-8-10(16(2,3)17)6-7-11(13)15(21)12(18-19)9-14(20)22-4/h6-8H,5,9H2,1-4H3
InChIKeyDIEFVBKSAARYEK-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.34
Rot. Bonds4

About methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate

methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate (PubChem CID 163219127) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate
PubChem CID163219127
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Namemethyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate
SMILESCCn1nc(CC(=O)OC)c(=O)c2ccc(C(C)(C)F)cc21
InChIInChI=1S/C16H19FN2O3/c1-5-19-13-8-10(16(2,3)17)6-7-11(13)15(21)12(18-19)9-14(20)22-4/h6-8H,5,9H2,1-4H3
InChIKeyDIEFVBKSAARYEK-UHFFFAOYSA-N
XLogP2.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate?
The IUPAC name of methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate (CID 163219127) is methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate is CCn1nc(CC(=O)OC)c(=O)c2ccc(C(C)(C)F)cc21.
What is the InChIKey of methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate?
The InChIKey is DIEFVBKSAARYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-5-19-13-8-10(16(2,3)17)6-7-11(13)15(21)12(18-19)9-14(20)22-4/h6-8H,5,9H2,1-4H3.
What are the key properties of methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate?
methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate has a molecular weight of 306.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate is sourced from PubChem (CID 163219127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).