3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid

C24H20F2N4O5 — CID 46850746

IUPAC3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid
SMILESCOc1cc(C2=CC3=NOC(C(=O)O)(c4cc(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H20F2N4O5/c1-14-12-29(13-27-14)19-4-3-15(7-21(19)33-2)20-11-22-28-35-24(23(31)32,30(22)5-6-34-20)16-8-17(25)10-18(26)9-16/h3-4,7-13H,5-6H2,1-2H3,(H,31,32)
InChIKeyPRHHMPMDIWKCEW-UHFFFAOYSA-N
MW482.44 g/mol
LogP3.42
Rot. Bonds5

About 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid

3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid (PubChem CID 46850746) has the molecular formula C24H20F2N4O5 and a molecular weight of 482.44 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid
PubChem CID46850746
Molecular FormulaC24H20F2N4O5
Molecular Weight482.44 g/mol
Exact Mass482.14
IUPAC Name3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid
SMILESCOc1cc(C2=CC3=NOC(C(=O)O)(c4cc(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H20F2N4O5/c1-14-12-29(13-27-14)19-4-3-15(7-21(19)33-2)20-11-22-28-35-24(23(31)32,30(22)5-6-34-20)16-8-17(25)10-18(26)9-16/h3-4,7-13H,5-6H2,1-2H3,(H,31,32)
InChIKeyPRHHMPMDIWKCEW-UHFFFAOYSA-N
XLogP3.42
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid?
The IUPAC name of 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid (CID 46850746) is 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid is COc1cc(C2=CC3=NOC(C(=O)O)(c4cc(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid?
The InChIKey is PRHHMPMDIWKCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O5/c1-14-12-29(13-27-14)19-4-3-15(7-21(19)33-2)20-11-22-28-35-24(23(31)32,30(22)5-6-34-20)16-8-17(25)10-18(26)9-16/h3-4,7-13H,5-6H2,1-2H3,(H,31,32).
What are the key properties of 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid?
3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid has a molecular weight of 482.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylic acid is sourced from PubChem (CID 46850746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).