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

C23H23ClFN5O2S — CID 164873933

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[(3-methylazetidin-1-yl)methyl]-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-methylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 164873933) has the molecular formula C23H23ClFN5O2S and a molecular weight of 487.99 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[(3-methylazetidin-1-yl)methyl]-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-methylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 164873933
• Molecular Formula: C23H23ClFN5O2S
• Molecular Weight: 487.99 g/mol
• Exact Mass: 487.12
• IUPAC Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[(3-methylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: CC1CN(Cc2nnc(-c3cc4c(cc3F)SC[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)C1
• InChI: InChI=1S/C23H23ClFN5O2S/c1-13-8-29(9-13)11-21-27-28-22(32-21)16-6-19-20(7-17(16)25)33-12-18(26)23(31)30(19)10-14-2-4-15(24)5-3-14/h2-7,13,18H,8-12,26H2,1H3/t18-/m0/s1
• InChIKey: HVXLCNKGPMTWAW-SFHVURJKSA-N
• XLogP: 3.95
• TPSA: 88.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.99
LogP ≤ 5	3.95
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-methylazetidin-1-yl)methyl]-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-methylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 164873933) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[(3-methylazetidin-1-yl)methyl]-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-methylazetidin-1-yl)methyl]-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-methylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one is CC1CN(Cc2nnc(-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-methylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The InChIKey is HVXLCNKGPMTWAW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23ClFN5O2S/c1-13-8-29(9-13)11-21-27-28-22(32-21)16-6-19-20(7-17(16)25)33-12-18(26)23(31)30(19)10-14-2-4-15(24)5-3-14/h2-7,13,18H,8-12,26H2,1H3/t18-/m0/s1.

What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[(3-methylazetidin-1-yl)methyl]-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-methylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 487.99 g/mol, XLogP of 3.95, 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-methylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 164873933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).