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

C24H26F2N4O4 — CID 156827721

IUPACmethyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CN(C(=O)OC)CCCO2)c(F)c1
InChIInChI=1S/C24H26F2N4O4/c1-14-5-7-30-19(12-16-13-29(24(32)33-3)6-4-8-34-16)22(28-20(30)9-14)21-17(25)10-15(11-18(21)26)23(31)27-2/h5,7,9-11,16H,4,6,8,12-13H2,1-3H3,(H,27,31)/t16-/m1/s1
InChIKeyOPGIINUISOVBKI-MRXNPFEDSA-N
MW472.49 g/mol
LogP3.35
Rot. Bonds4

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

methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 156827721) has the molecular formula C24H26F2N4O4 and a molecular weight of 472.49 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID156827721
Molecular FormulaC24H26F2N4O4
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Namemethyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CN(C(=O)OC)CCCO2)c(F)c1
InChIInChI=1S/C24H26F2N4O4/c1-14-5-7-30-19(12-16-13-29(24(32)33-3)6-4-8-34-16)22(28-20(30)9-14)21-17(25)10-15(11-18(21)26)23(31)27-2/h5,7,9-11,16H,4,6,8,12-13H2,1-3H3,(H,27,31)/t16-/m1/s1
InChIKeyOPGIINUISOVBKI-MRXNPFEDSA-N
XLogP3.35
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
CID 169277646
3,5-difluoro-N-methyl-4-[7-methyl-3-[(4-methylmorpholin-2-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 166714396
2-[[2-[2,6-difluoro-4-(methoxycarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175167830
methyl (2S)-2-[[2-[2,6-difluoro-4-(propan-2-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 166774868
methyl (2S)-2-[[2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 162354661
methyl (2S)-2-[[2-(4-benzamido-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965154
methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154963316
methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxyimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965015
methyl 2-[[2-[2,6-difluoro-4-(1-methylpyrrol-2-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154963274
methyl (2S)-2-[[2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 167370633
methyl (2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965162
[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid
CID 156635936

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate (CID 156827721) is methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate is CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CN(C(=O)OC)CCCO2)c(F)c1.
What is the InChIKey of methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is OPGIINUISOVBKI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26F2N4O4/c1-14-5-7-30-19(12-16-13-29(24(32)33-3)6-4-8-34-16)22(28-20(30)9-14)21-17(25)10-15(11-18(21)26)23(31)27-2/h5,7,9-11,16H,4,6,8,12-13H2,1-3H3,(H,27,31)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate?
methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 156827721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).