(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C22H20ClF3N2O4S — CID 157087502

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 157087502) has the molecular formula C22H20ClF3N2O4S and a molecular weight of 500.93 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• PubChem CID: 157087502
• Molecular Formula: C22H20ClF3N2O4S
• Molecular Weight: 500.93 g/mol
• Exact Mass: 500.08
• IUPAC Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• SMILES: N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)CC3CC(F)(F)C3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C22H20ClF3N2O4S/c23-14-3-1-12(2-4-14)10-28-18-6-15(19(29)5-13-8-22(25,26)9-13)16(24)7-20(18)33(31,32)11-17(27)21(28)30/h1-4,6-7,13,17H,5,8-11,27H2/t17-/m0/s1
• InChIKey: AEGMLOXFYCJMEV-KRWDZBQOSA-N
• XLogP: 3.74
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.93
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 157087502) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)CC3CC(F)(F)C3)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The InChIKey is AEGMLOXFYCJMEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4S/c23-14-3-1-12(2-4-14)10-28-18-6-15(19(29)5-13-8-22(25,26)9-13)16(24)7-20(18)33(31,32)11-17(27)21(28)30/h1-4,6-7,13,17H,5,8-11,27H2/t17-/m0/s1.

What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 500.93 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 157087502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).