ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate

C33H35F2N3O5 — CID 126691686

IUPACethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(F)cc(F)c4)[C@@H]3C)cc21
InChIInChI=1S/C33H35F2N3O5/c1-4-42-31(39)15-21-7-6-20-14-29(41-3)27(17-26(20)21)25-8-9-30(37-10-5-11-37)36-28(25)18-38-19(2)32(43-33(38)40)22-12-23(34)16-24(35)13-22/h8-9,12-14,16-17,19,21,32H,4-7,10-11,15,18H2,1-3H3/t19-,21?,32-/m0/s1
InChIKeyRPYMMXRQXKASRK-NRROTRGZSA-N
MW591.66 g/mol
LogP6.31
Rot. Bonds9

About ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 126691686) has the molecular formula C33H35F2N3O5 and a molecular weight of 591.66 g/mol. Its IUPAC name is ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID126691686
Molecular FormulaC33H35F2N3O5
Molecular Weight591.66 g/mol
Exact Mass591.25
IUPAC Nameethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(F)cc(F)c4)[C@@H]3C)cc21
InChIInChI=1S/C33H35F2N3O5/c1-4-42-31(39)15-21-7-6-20-14-29(41-3)27(17-26(20)21)25-8-9-30(37-10-5-11-37)36-28(25)18-38-19(2)32(43-33(38)40)22-12-23(34)16-24(35)13-22/h8-9,12-14,16-17,19,21,32H,4-7,10-11,15,18H2,1-3H3/t19-,21?,32-/m0/s1
InChIKeyRPYMMXRQXKASRK-NRROTRGZSA-N
XLogP6.31
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate (CID 126691686) is ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1CCc2cc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(F)cc(F)c4)[C@@H]3C)cc21.
What is the InChIKey of ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is RPYMMXRQXKASRK-NRROTRGZSA-N. The full InChI is InChI=1S/C33H35F2N3O5/c1-4-42-31(39)15-21-7-6-20-14-29(41-3)27(17-26(20)21)25-8-9-30(37-10-5-11-37)36-28(25)18-38-19(2)32(43-33(38)40)22-12-23(34)16-24(35)13-22/h8-9,12-14,16-17,19,21,32H,4-7,10-11,15,18H2,1-3H3/t19-,21?,32-/m0/s1.
What are the key properties of ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 591.66 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-5-methoxy-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 126691686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).