methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate

C24H25F2N3O5 — CID 169277646

IUPACmethyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCOC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2CC2CN(C(=O)OC)CCCO2)c(F)c1
InChIInChI=1S/C24H25F2N3O5/c1-14-5-7-29-19(12-16-13-28(24(31)33-3)6-4-8-34-16)22(27-20(29)9-14)21-17(25)10-15(11-18(21)26)23(30)32-2/h5,7,9-11,16H,4,6,8,12-13H2,1-3H3
InChIKeyAAOSCDNQTARYCT-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.77
Rot. Bonds4

About methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate

methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 169277646) has the molecular formula C24H25F2N3O5 and a molecular weight of 473.48 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID169277646
Molecular FormulaC24H25F2N3O5
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Namemethyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCOC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2CC2CN(C(=O)OC)CCCO2)c(F)c1
InChIInChI=1S/C24H25F2N3O5/c1-14-5-7-29-19(12-16-13-28(24(31)33-3)6-4-8-34-16)22(27-20(29)9-14)21-17(25)10-15(11-18(21)26)23(30)32-2/h5,7,9-11,16H,4,6,8,12-13H2,1-3H3
InChIKeyAAOSCDNQTARYCT-UHFFFAOYSA-N
XLogP3.77
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate (CID 169277646) is methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate is COC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2CC2CN(C(=O)OC)CCCO2)c(F)c1.
What is the InChIKey of methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is AAOSCDNQTARYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O5/c1-14-5-7-29-19(12-16-13-28(24(31)33-3)6-4-8-34-16)22(27-20(29)9-14)21-17(25)10-15(11-18(21)26)23(30)32-2/h5,7,9-11,16H,4,6,8,12-13H2,1-3H3.
What are the key properties of methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate?
methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 169277646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).