ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate

C28H36F2N4O6S — CID 146423594

IUPACethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C(OCc1cn(CC)nn1)c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(O)O)c1
InChIInChI=1S/C28H36F2N4O6S/c1-5-23-17-34(41(36,37)25-11-9-8-10-24(25)40-23)15-21-14-20(13-12-19(21)4)26(28(29,30)27(35)38-7-3)39-18-22-16-33(6-2)32-31-22/h8-14,16,23,26,36-37H,5-7,15,17-18H2,1-4H3/t23-,26?/m1/s1
InChIKeyRDUQXKFYMSLART-GEPVFLLWSA-N
MW594.68 g/mol
LogP5.76
Rot. Bonds11

About ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate

ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate (PubChem CID 146423594) has the molecular formula C28H36F2N4O6S and a molecular weight of 594.68 g/mol. Its IUPAC name is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate
PubChem CID146423594
Molecular FormulaC28H36F2N4O6S
Molecular Weight594.68 g/mol
Exact Mass594.23
IUPAC Nameethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C(OCc1cn(CC)nn1)c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(O)O)c1
InChIInChI=1S/C28H36F2N4O6S/c1-5-23-17-34(41(36,37)25-11-9-8-10-24(25)40-23)15-21-14-20(13-12-19(21)4)26(28(29,30)27(35)38-7-3)39-18-22-16-33(6-2)32-31-22/h8-14,16,23,26,36-37H,5-7,15,17-18H2,1-4H3/t23-,26?/m1/s1
InChIKeyRDUQXKFYMSLART-GEPVFLLWSA-N
XLogP5.76
TPSA119.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate (CID 146423594) is ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)C(OCc1cn(CC)nn1)c1ccc(C)c(CN2C[C@@H](CC)Oc3ccccc3S2(O)O)c1.
What is the InChIKey of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate?
The InChIKey is RDUQXKFYMSLART-GEPVFLLWSA-N. The full InChI is InChI=1S/C28H36F2N4O6S/c1-5-23-17-34(41(36,37)25-11-9-8-10-24(25)40-23)15-21-14-20(13-12-19(21)4)26(28(29,30)27(35)38-7-3)39-18-22-16-33(6-2)32-31-22/h8-14,16,23,26,36-37H,5-7,15,17-18H2,1-4H3/t23-,26?/m1/s1.
What are the key properties of ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate?
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate has a molecular weight of 594.68 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoate is sourced from PubChem (CID 146423594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).