ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

C33H38ClFN4O5S — CID 170315920

IUPACethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc2c(c(CN3C[C@@H](CC)Oc4cc(F)c(Cl)cc4S3(O)O)c1)CCC2)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C33H38ClFN4O5S/c1-5-23-18-39(45(41,42)31-15-27(34)28(35)16-30(31)44-23)17-22-13-21(12-20-8-7-9-25(20)22)26(14-32(40)43-6-2)24-10-11-29-33(19(24)3)36-37-38(29)4/h10-13,15-16,23,26,41-42H,5-9,14,17-18H2,1-4H3/t23-,26?/m1/s1
InChIKeyUIJJHHYTEOTUBX-GEPVFLLWSA-N
MW657.21 g/mol
LogP7.34
Rot. Bonds8

About ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 170315920) has the molecular formula C33H38ClFN4O5S and a molecular weight of 657.21 g/mol. Its IUPAC name is ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
PubChem CID170315920
Molecular FormulaC33H38ClFN4O5S
Molecular Weight657.21 g/mol
Exact Mass656.22
IUPAC Nameethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1cc2c(c(CN3C[C@@H](CC)Oc4cc(F)c(Cl)cc4S3(O)O)c1)CCC2)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C33H38ClFN4O5S/c1-5-23-18-39(45(41,42)31-15-27(34)28(35)16-30(31)44-23)17-22-13-21(12-20-8-7-9-25(20)22)26(14-32(40)43-6-2)24-10-11-29-33(19(24)3)36-37-38(29)4/h10-13,15-16,23,26,41-42H,5-9,14,17-18H2,1-4H3/t23-,26?/m1/s1
InChIKeyUIJJHHYTEOTUBX-GEPVFLLWSA-N
XLogP7.34
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.21
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (CID 170315920) is ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1cc2c(c(CN3C[C@@H](CC)Oc4cc(F)c(Cl)cc4S3(O)O)c1)CCC2)c1ccc2c(nnn2C)c1C.
What is the InChIKey of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The InChIKey is UIJJHHYTEOTUBX-GEPVFLLWSA-N. The full InChI is InChI=1S/C33H38ClFN4O5S/c1-5-23-18-39(45(41,42)31-15-27(34)28(35)16-30(31)44-23)17-22-13-21(12-20-8-7-9-25(20)22)26(14-32(40)43-6-2)24-10-11-29-33(19(24)3)36-37-38(29)4/h10-13,15-16,23,26,41-42H,5-9,14,17-18H2,1-4H3/t23-,26?/m1/s1.
What are the key properties of ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 657.21 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 170315920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).