1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

C25H17F4N7O5S — CID 176890614

About 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 176890614) has the molecular formula C25H17F4N7O5S and a molecular weight of 603.51 g/mol. Its IUPAC name is 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
• PubChem CID: 176890614
• Molecular Formula: C25H17F4N7O5S
• Molecular Weight: 603.51 g/mol
• Exact Mass: 603.09
• IUPAC Name: 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(c2nc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)no2)CC1
• InChI: InChI=1S/C25H17F4N7O5S/c26-15-8-18-17(7-14(15)20-33-22(40-35-20)24(11-30)5-6-24)36(21(37)16(31)10-42(18,38)39)9-12-1-3-13(4-2-12)19-32-23(41-34-19)25(27,28)29/h1-4,7-8,16H,5-6,9-10,31H2/t16-/m0/s1
• InChIKey: WEDLDOLIKDVGPY-INIZCTEOSA-N
• XLogP: 3.15
• TPSA: 182.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 176890614) is 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is N#CC1(c2nc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)no2)CC1.

What is the InChIKey of 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?

The InChIKey is WEDLDOLIKDVGPY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H17F4N7O5S/c26-15-8-18-17(7-14(15)20-33-22(40-35-20)24(11-30)5-6-24)36(21(37)16(31)10-42(18,38)39)9-12-1-3-13(4-2-12)19-32-23(41-34-19)25(27,28)29/h1-4,7-8,16H,5-6,9-10,31H2/t16-/m0/s1.

What are the key properties of 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?

1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 603.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 176890614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).