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;formic acid

C20H22F2N4O6 — CID 166599488

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;formic acid
SMILESCc1nnc(C(=O)N2C[C@H]3COC[C@@H]2CN(C(=O)Cc2cccc(F)c2F)C3)o1.O=CO
InChIInChI=1S/C19H20F2N4O4.CH2O2/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;2-1-3/h2-4,12,14H,5-10H2,1H3;1H,(H,2,3)/t12-,14-;/m0./s1
InChIKeyKOZIFWGJGKAHSX-KYSPHBLOSA-N
MW452.41 g/mol
LogP0.90
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;formic acid

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;formic acid (PubChem CID 166599488) has the molecular formula C20H22F2N4O6 and a molecular weight of 452.41 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;formic acid.

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;formic acid
PubChem CID166599488
Molecular FormulaC20H22F2N4O6
Molecular Weight452.41 g/mol
Exact Mass452.15
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;formic acid
SMILESCc1nnc(C(=O)N2C[C@H]3COC[C@@H]2CN(C(=O)Cc2cccc(F)c2F)C3)o1.O=CO
InChIInChI=1S/C19H20F2N4O4.CH2O2/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;2-1-3/h2-4,12,14H,5-10H2,1H3;1H,(H,2,3)/t12-,14-;/m0./s1
InChIKeyKOZIFWGJGKAHSX-KYSPHBLOSA-N
XLogP0.90
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

rel-(1S,5S)-7-[(2,3-difluorophenyl)acetyl]-9-[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane formate
CID 165419544

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;formic acid?
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;formic acid (CID 166599488) 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;formic acid.
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;formic acid?
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;formic acid is Cc1nnc(C(=O)N2C[C@H]3COC[C@@H]2CN(C(=O)Cc2cccc(F)c2F)C3)o1.O=CO.
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;formic acid?
The InChIKey is KOZIFWGJGKAHSX-KYSPHBLOSA-N. The full InChI is InChI=1S/C19H20F2N4O4.CH2O2/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;2-1-3/h2-4,12,14H,5-10H2,1H3;1H,(H,2,3)/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;formic acid?
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;formic acid has a molecular weight of 452.41 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 166599488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).