methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

C26H25ClFN5O6S — CID 164874580

IUPACmethyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC(=O)N1CC2CC(c3nnc(-c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(Cl)cc4)o3)(C2)C1
InChIInChI=1S/C26H25ClFN5O6S/c1-38-25(35)32-10-15-8-26(9-15,13-32)24-31-30-22(39-24)17-6-20-21(7-18(17)28)40(36,37)12-19(29)23(34)33(20)11-14-2-4-16(27)5-3-14/h2-7,15,19H,8-13,29H2,1H3/t15?,19-,26?/m0/s1
InChIKeyJALLRDCKJHNJEL-GGEAFKGFSA-N
MW590.03 g/mol
LogP2.91
Rot. Bonds4

About methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 164874580) has the molecular formula C26H25ClFN5O6S and a molecular weight of 590.03 g/mol. Its IUPAC name is methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID164874580
Molecular FormulaC26H25ClFN5O6S
Molecular Weight590.03 g/mol
Exact Mass589.12
IUPAC Namemethyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC(=O)N1CC2CC(c3nnc(-c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(Cl)cc4)o3)(C2)C1
InChIInChI=1S/C26H25ClFN5O6S/c1-38-25(35)32-10-15-8-26(9-15,13-32)24-31-30-22(39-24)17-6-20-21(7-18(17)28)40(36,37)12-19(29)23(34)33(20)11-14-2-4-16(27)5-3-14/h2-7,15,19H,8-13,29H2,1H3/t15?,19-,26?/m0/s1
InChIKeyJALLRDCKJHNJEL-GGEAFKGFSA-N
XLogP2.91
TPSA148.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.03
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 164874580) is methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is COC(=O)N1CC2CC(c3nnc(-c4cc5c(cc4F)S(=O)(=O)C[C@H](N)C(=O)N5Cc4ccc(Cl)cc4)o3)(C2)C1.
What is the InChIKey of methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is JALLRDCKJHNJEL-GGEAFKGFSA-N. The full InChI is InChI=1S/C26H25ClFN5O6S/c1-38-25(35)32-10-15-8-26(9-15,13-32)24-31-30-22(39-24)17-6-20-21(7-18(17)28)40(36,37)12-19(29)23(34)33(20)11-14-2-4-16(27)5-3-14/h2-7,15,19H,8-13,29H2,1H3/t15?,19-,26?/m0/s1.
What are the key properties of methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?
methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 590.03 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 164874580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).