methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate

C21H20FN3O4 — CID 75769672

IUPACmethyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate
SMILESCCn1nc(C(=O)NC(Cc2ccccc2)C(=O)OC)c(=O)c2cc(F)ccc21
InChIInChI=1S/C21H20FN3O4/c1-3-25-17-10-9-14(22)12-15(17)19(26)18(24-25)20(27)23-16(21(28)29-2)11-13-7-5-4-6-8-13/h4-10,12,16H,3,11H2,1-2H3,(H,23,27)
InChIKeyYREPWHWMXBMKPU-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.07
Rot. Bonds6

About methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate

methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate (PubChem CID 75769672) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate
PubChem CID75769672
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Namemethyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate
SMILESCCn1nc(C(=O)NC(Cc2ccccc2)C(=O)OC)c(=O)c2cc(F)ccc21
InChIInChI=1S/C21H20FN3O4/c1-3-25-17-10-9-14(22)12-15(17)19(26)18(24-25)20(27)23-16(21(28)29-2)11-13-7-5-4-6-8-13/h4-10,12,16H,3,11H2,1-2H3,(H,23,27)
InChIKeyYREPWHWMXBMKPU-UHFFFAOYSA-N
XLogP2.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl 2-[(1-ethyl-4-oxocinnoline-3-carbonyl)amino]-3-methylbutanoate
CID 75770241
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-[(3-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124695
methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate
CID 10461175
methyl (2S)-2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 42580732
methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
CID 56698811
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
methyl (2S)-2-[2-(3-fluorophenyl)propanoylamino]-3-phenylpropanoate
CID 91643376
methyl 2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-3-phenylpropanoate
CID 85081023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate (CID 75769672) is methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate is CCn1nc(C(=O)NC(Cc2ccccc2)C(=O)OC)c(=O)c2cc(F)ccc21.
What is the InChIKey of methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is YREPWHWMXBMKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-3-25-17-10-9-14(22)12-15(17)19(26)18(24-25)20(27)23-16(21(28)29-2)11-13-7-5-4-6-8-13/h4-10,12,16H,3,11H2,1-2H3,(H,23,27).
What are the key properties of methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate?
methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 397.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 75769672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).