3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid

C37H36F2N4O7 — CID 175165380

IUPAC3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
SMILESCc1c(-c2nc3c(o2)CCN(CCC(=O)O)C3)cccc1-c1cccc(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C37H36F2N4O7/c1-20-23(24-7-4-9-26(21(24)2)35-42-29-18-43(15-12-33(44)45)14-11-30(29)48-35)6-3-8-25(20)34-41-28-16-22(19-47-36(46)27-10-5-13-40-27)31(50-37(38)39)17-32(28)49-34/h3-4,6-9,16-17,27,37,40H,5,10-15,18-19H2,1-2H3,(H,44,45)/t27-/m0/s1
InChIKeyXJLYHRYFNPKIAR-MHZLTWQESA-N
MW686.71 g/mol
LogP6.66
Rot. Bonds11

About 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid

3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid (PubChem CID 175165380) has the molecular formula C37H36F2N4O7 and a molecular weight of 686.71 g/mol. Its IUPAC name is 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
PubChem CID175165380
Molecular FormulaC37H36F2N4O7
Molecular Weight686.71 g/mol
Exact Mass686.26
IUPAC Name3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
SMILESCc1c(-c2nc3c(o2)CCN(CCC(=O)O)C3)cccc1-c1cccc(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C37H36F2N4O7/c1-20-23(24-7-4-9-26(21(24)2)35-42-29-18-43(15-12-33(44)45)14-11-30(29)48-35)6-3-8-25(20)34-41-28-16-22(19-47-36(46)27-10-5-13-40-27)31(50-37(38)39)17-32(28)49-34/h3-4,6-9,16-17,27,37,40H,5,10-15,18-19H2,1-2H3,(H,44,45)/t27-/m0/s1
InChIKeyXJLYHRYFNPKIAR-MHZLTWQESA-N
XLogP6.66
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid (CID 175165380) is 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid is Cc1c(-c2nc3c(o2)CCN(CCC(=O)O)C3)cccc1-c1cccc(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid?
The InChIKey is XJLYHRYFNPKIAR-MHZLTWQESA-N. The full InChI is InChI=1S/C37H36F2N4O7/c1-20-23(24-7-4-9-26(21(24)2)35-42-29-18-43(15-12-33(44)45)14-11-30(29)48-35)6-3-8-25(20)34-41-28-16-22(19-47-36(46)27-10-5-13-40-27)31(50-37(38)39)17-32(28)49-34/h3-4,6-9,16-17,27,37,40H,5,10-15,18-19H2,1-2H3,(H,44,45)/t27-/m0/s1.
What are the key properties of 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid?
3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid has a molecular weight of 686.71 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 175165380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).