1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone

C20H18F4N4O2 — CID 58341229

IUPAC1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)OC12c1cc(F)c(F)cc1NCC2CCN
InChIInChI=1S/C20H18F4N4O2/c1-10(29)28-20(30-19(27-28)13-6-12(21)2-3-15(13)22)11(4-5-25)9-26-18-8-17(24)16(23)7-14(18)20/h2-3,6-8,11,26H,4-5,9,25H2,1H3
InChIKeyCNLMKDZKGJPCBX-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.03
Rot. Bonds3

About 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone

1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone (PubChem CID 58341229) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone.

Molecular Properties

Compound Name1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
PubChem CID58341229
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)OC12c1cc(F)c(F)cc1NCC2CCN
InChIInChI=1S/C20H18F4N4O2/c1-10(29)28-20(30-19(27-28)13-6-12(21)2-3-15(13)22)11(4-5-25)9-26-18-8-17(24)16(23)7-14(18)20/h2-3,6-8,11,26H,4-5,9,25H2,1H3
InChIKeyCNLMKDZKGJPCBX-UHFFFAOYSA-N
XLogP3.03
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone with MolForge

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Related Compounds

1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 71019957
1-[5-(2,5-difluorophenyl)-3'-ethylspiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 143803163
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 58274841
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',8'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70845052
1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274973
2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine
CID 143803183
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844910
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67415357
2-[(3S,4S)-5'-(2,5-difluorophenyl)-7-fluoro-3'-prop-1-en-2-ylspiro[1,2,3,5-tetrahydrocyclohepta[b]pyridine-4,2'-1,3,4-thiadiazole]-3-yl]ethanamine
CID 143795190
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(1-hydroxycyclopropyl)methanone
CID 11516914
1-[(2S,3'S)-3'-(aminomethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844953
1-[3'-(2-aminoethyl)-5-(3,6-difluorocyclohexa-1,5-dien-1-yl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 153141076

Frequently Asked Questions

What is the IUPAC name of 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone?
The IUPAC name of 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone (CID 58341229) is 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone.
What is the SMILES notation for 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone?
The canonical SMILES for 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)OC12c1cc(F)c(F)cc1NCC2CCN.
What is the InChIKey of 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone?
The InChIKey is CNLMKDZKGJPCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-10(29)28-20(30-19(27-28)13-6-12(21)2-3-15(13)22)11(4-5-25)9-26-18-8-17(24)16(23)7-14(18)20/h2-3,6-8,11,26H,4-5,9,25H2,1H3.
What are the key properties of 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone?
1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone has a molecular weight of 422.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone is sourced from PubChem (CID 58341229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).