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

C25H20F5N7O6S — CID 176890737

IUPAC(3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(N4CCOC(F)(F)C4)o3)cc2N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2)C1=O
InChIInChI=1S/C25H20F5N7O6S/c26-24(27)12-36(7-8-41-24)23-35-33-20(43-23)15-5-6-18-17(9-15)37(21(38)16(31)11-44(18,39)40)10-13-1-3-14(4-2-13)19-32-34-22(42-19)25(28,29)30/h1-6,9,16H,7-8,10-12,31H2/t16-/m0/s1
InChIKeyJKFCVEADADRWDU-INIZCTEOSA-N
MW641.54 g/mol
LogP2.88
Rot. Bonds5

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

(3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 176890737) has the molecular formula C25H20F5N7O6S and a molecular weight of 641.54 g/mol. Its IUPAC name is (3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID176890737
Molecular FormulaC25H20F5N7O6S
Molecular Weight641.54 g/mol
Exact Mass641.11
IUPAC Name(3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(N4CCOC(F)(F)C4)o3)cc2N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2)C1=O
InChIInChI=1S/C25H20F5N7O6S/c26-24(27)12-36(7-8-41-24)23-35-33-20(43-23)15-5-6-18-17(9-15)37(21(38)16(31)11-44(18,39)40)10-13-1-3-14(4-2-13)19-32-34-22(42-19)25(28,29)30/h1-6,9,16H,7-8,10-12,31H2/t16-/m0/s1
InChIKeyJKFCVEADADRWDU-INIZCTEOSA-N
XLogP2.88
TPSA170.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-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-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 176890737) is (3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(N4CCOC(F)(F)C4)o3)cc2N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is JKFCVEADADRWDU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H20F5N7O6S/c26-24(27)12-36(7-8-41-24)23-35-33-20(43-23)15-5-6-18-17(9-15)37(21(38)16(31)11-44(18,39)40)10-13-1-3-14(4-2-13)19-32-34-22(42-19)25(28,29)30/h1-6,9,16H,7-8,10-12,31H2/t16-/m0/s1.
What are the key properties of (3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 641.54 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 176890737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).