(3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C25H23F4N5O5S — CID 164874604

IUPAC(3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C45CNCC(C4)C5)n3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C25H23F4N5O5S/c26-17-6-20-19(5-16(17)21-32-23(39-33-21)24-7-14(8-24)9-31-12-24)34(22(35)18(30)11-40(20,36)37)10-13-1-3-15(4-2-13)38-25(27,28)29/h1-6,14,18,31H,7-12,30H2/t14?,18-,24?/m0/s1
InChIKeyYDIUZOZQVHINFX-ZBXXEKOUSA-N
MW581.55 g/mol
LogP2.67
Rot. Bonds5

About (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 164874604) has the molecular formula C25H23F4N5O5S and a molecular weight of 581.55 g/mol. Its IUPAC name is (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID164874604
Molecular FormulaC25H23F4N5O5S
Molecular Weight581.55 g/mol
Exact Mass581.14
IUPAC Name(3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C45CNCC(C4)C5)n3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C25H23F4N5O5S/c26-17-6-20-19(5-16(17)21-32-23(39-33-21)24-7-14(8-24)9-31-12-24)34(22(35)18(30)11-40(20,36)37)10-13-1-3-15(4-2-13)38-25(27,28)29/h1-6,14,18,31H,7-12,30H2/t14?,18-,24?/m0/s1
InChIKeyYDIUZOZQVHINFX-ZBXXEKOUSA-N
XLogP2.67
TPSA140.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)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-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 164874604) is (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C45CNCC(C4)C5)n3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is YDIUZOZQVHINFX-ZBXXEKOUSA-N. The full InChI is InChI=1S/C25H23F4N5O5S/c26-17-6-20-19(5-16(17)21-32-23(39-33-21)24-7-14(8-24)9-31-12-24)34(22(35)18(30)11-40(20,36)37)10-13-1-3-15(4-2-13)38-25(27,28)29/h1-6,14,18,31H,7-12,30H2/t14?,18-,24?/m0/s1.
What are the key properties of (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 581.55 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 164874604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).