(3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C26H22F4N6O7S — CID 176890617

IUPAC(3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C4(CO)CCCO4)n3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O
InChIInChI=1S/C26H22F4N6O7S/c27-16-9-19-18(8-15(16)21-33-23(42-35-21)25(12-37)6-1-7-41-25)36(22(38)17(31)11-44(19,39)40)10-13-2-4-14(5-3-13)20-32-24(43-34-20)26(28,29)30/h2-5,8-9,17,37H,1,6-7,10-12,31H2/t17-,25?/m0/s1
InChIKeyPLYJWQYAOBYZMH-LFUZPPSTSA-N
MW638.56 g/mol
LogP2.59
Rot. Bonds6

About (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 176890617) has the molecular formula C26H22F4N6O7S and a molecular weight of 638.56 g/mol. Its IUPAC name is (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID176890617
Molecular FormulaC26H22F4N6O7S
Molecular Weight638.56 g/mol
Exact Mass638.12
IUPAC Name(3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C4(CO)CCCO4)n3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O
InChIInChI=1S/C26H22F4N6O7S/c27-16-9-19-18(8-15(16)21-33-23(42-35-21)25(12-37)6-1-7-41-25)36(22(38)17(31)11-44(19,39)40)10-13-2-4-14(5-3-13)20-32-24(43-34-20)26(28,29)30/h2-5,8-9,17,37H,1,6-7,10-12,31H2/t17-,25?/m0/s1
InChIKeyPLYJWQYAOBYZMH-LFUZPPSTSA-N
XLogP2.59
TPSA187.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 176890617) is (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C4(CO)CCCO4)n3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is PLYJWQYAOBYZMH-LFUZPPSTSA-N. The full InChI is InChI=1S/C26H22F4N6O7S/c27-16-9-19-18(8-15(16)21-33-23(42-35-21)25(12-37)6-1-7-41-25)36(22(38)17(31)11-44(19,39)40)10-13-2-4-14(5-3-13)20-32-24(43-34-20)26(28,29)30/h2-5,8-9,17,37H,1,6-7,10-12,31H2/t17-,25?/m0/s1.
What are the key properties of (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 638.56 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 176890617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).