3-(3-fluoro-5-methylphenyl)-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

C25H23FN4O5 — CID 90242853

IUPAC3-(3-fluoro-5-methylphenyl)-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(C)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23FN4O5/c1-15-8-18(11-19(26)9-15)25(24(31)32)30-6-7-34-21(12-23(30)28-35-25)17-4-5-20(22(10-17)33-3)29-13-16(2)27-14-29/h4-5,8-14H,6-7H2,1-3H3,(H,31,32)
InChIKeyFXWZHJDGGAUHRW-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.59
Rot. Bonds5

About 3-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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 90242853) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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 CID90242853
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name3-(3-fluoro-5-methylphenyl)-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(C)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23FN4O5/c1-15-8-18(11-19(26)9-15)25(24(31)32)30-6-7-34-21(12-23(30)28-35-25)17-4-5-20(22(10-17)33-3)29-13-16(2)27-14-29/h4-5,8-14H,6-7H2,1-3H3,(H,31,32)
InChIKeyFXWZHJDGGAUHRW-UHFFFAOYSA-N
XLogP3.59
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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 90242853) is 3-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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(C)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-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 FXWZHJDGGAUHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-15-8-18(11-19(26)9-15)25(24(31)32)30-6-7-34-21(12-23(30)28-35-25)17-4-5-20(22(10-17)33-3)29-13-16(2)27-14-29/h4-5,8-14H,6-7H2,1-3H3,(H,31,32).
What are the key properties of 3-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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 478.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)-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 90242853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).