2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone

C19H20F2N4O4 — CID 165419544

IUPAC2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
SMILESCc1nnc(C(=O)N2C[C@H]3COC[C@@H]2CN(C(=O)Cc2cccc(F)c2F)C3)o1
InChIInChI=1S/C19H20F2N4O4/c1-11-22-23-18(29-11)19(27)25-7-12-6-24(8-14(25)10-28-9-12)16(26)5-13-3-2-4-15(20)17(13)21/h2-4,12,14H,5-10H2,1H3/t12-,14-/m0/s1
InChIKeyUMALUQWSKPHZCG-JSGCOSHPSA-N
MW406.39 g/mol
LogP1.20
Rot. Bonds3

About 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone

2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone (PubChem CID 165419544) has the molecular formula C19H20F2N4O4 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
PubChem CID165419544
Molecular FormulaC19H20F2N4O4
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
SMILESCc1nnc(C(=O)N2C[C@H]3COC[C@@H]2CN(C(=O)Cc2cccc(F)c2F)C3)o1
InChIInChI=1S/C19H20F2N4O4/c1-11-22-23-18(29-11)19(27)25-7-12-6-24(8-14(25)10-28-9-12)16(26)5-13-3-2-4-15(20)17(13)21/h2-4,12,14H,5-10H2,1H3/t12-,14-/m0/s1
InChIKeyUMALUQWSKPHZCG-JSGCOSHPSA-N
XLogP1.20
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The IUPAC name of 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone (CID 165419544) is 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone.
What is the SMILES notation for 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The canonical SMILES for 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone is Cc1nnc(C(=O)N2C[C@H]3COC[C@@H]2CN(C(=O)Cc2cccc(F)c2F)C3)o1.
What is the InChIKey of 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The InChIKey is UMALUQWSKPHZCG-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H20F2N4O4/c1-11-22-23-18(29-11)19(27)25-7-12-6-24(8-14(25)10-28-9-12)16(26)5-13-3-2-4-15(20)17(13)21/h2-4,12,14H,5-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone has a molecular weight of 406.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone is sourced from PubChem (CID 165419544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).