(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one

C25H25ClFN5O3S2 — CID 164874236

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 164874236) has the molecular formula C25H25ClFN5O3S2 and a molecular weight of 562.09 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 164874236
• Molecular Formula: C25H25ClFN5O3S2
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.11
• IUPAC Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: CS(=O)N1CCC2CC2(c2nnc(-c3cc4c(cc3F)SC[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)C1
• InChI: InChI=1S/C25H25ClFN5O3S2/c1-37(34)31-7-6-15-10-25(15,13-31)24-30-29-22(35-24)17-8-20-21(9-18(17)27)36-12-19(28)23(33)32(20)11-14-2-4-16(26)5-3-14/h2-5,8-9,15,19H,6-7,10-13,28H2,1H3/t15?,19-,25?,37?/m0/s1
• InChIKey: BPVWISSCCWTJBS-JIKGHCGESA-N
• XLogP: 3.75
• TPSA: 105.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 164874236) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one.

What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one is CS(=O)N1CCC2CC2(c2nnc(-c3cc4c(cc3F)SC[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)C1.

What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The InChIKey is BPVWISSCCWTJBS-JIKGHCGESA-N. The full InChI is InChI=1S/C25H25ClFN5O3S2/c1-37(34)31-7-6-15-10-25(15,13-31)24-30-29-22(35-24)17-8-20-21(9-18(17)27)36-12-19(28)23(33)32(20)11-14-2-4-16(26)5-3-14/h2-5,8-9,15,19H,6-7,10-13,28H2,1H3/t15?,19-,25?,37?/m0/s1.

What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one?

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 562.09 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(3-methylsulfinyl-3-azabicyclo[4.1.0]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 164874236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).