methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate

C17H21FN2O3 — CID 163219073

IUPACmethyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(C(C)C)c2cc(C(C)(C)F)ccc2c1=O
InChIInChI=1S/C17H21FN2O3/c1-10(2)20-14-8-11(17(3,4)18)6-7-12(14)16(22)13(19-20)9-15(21)23-5/h6-8,10H,9H2,1-5H3
InChIKeyHSXQGLRCCMWJMZ-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate

methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate (PubChem CID 163219073) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
PubChem CID163219073
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Namemethyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(C(C)C)c2cc(C(C)(C)F)ccc2c1=O
InChIInChI=1S/C17H21FN2O3/c1-10(2)20-14-8-11(17(3,4)18)6-7-12(14)16(22)13(19-20)9-15(21)23-5/h6-8,10H,9H2,1-5H3
InChIKeyHSXQGLRCCMWJMZ-UHFFFAOYSA-N
XLogP2.90
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate with MolForge

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Related Compounds

Ethyl 3-(6-ethyl-1-methyl-4-oxocinnolin-3-yl)propanoate
CID 324296
Methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
CID 148734299
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
CID 153170042
1-Propan-2-yl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163204513
1-Cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
CID 163218876
2-[7-(1,1-Difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid
CID 163218894
3-Ethyl-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one
CID 163218895
2-[1-Ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid
CID 163218933
2-[1-Ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetic acid
CID 163218940
Methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163218964
Ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate
CID 163218969
Ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
CID 163218986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate?
The IUPAC name of methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate (CID 163219073) is methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate?
The canonical SMILES for methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate is COC(=O)Cc1nn(C(C)C)c2cc(C(C)(C)F)ccc2c1=O.
What is the InChIKey of methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate?
The InChIKey is HSXQGLRCCMWJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-10(2)20-14-8-11(17(3,4)18)6-7-12(14)16(22)13(19-20)9-15(21)23-5/h6-8,10H,9H2,1-5H3.
What are the key properties of methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate?
methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate has a molecular weight of 320.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(2-fluoropropan-2-yl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate is sourced from PubChem (CID 163219073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).