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

C25H20Cl2FN5OS — CID 164874038

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

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 164874038) has the molecular formula C25H20Cl2FN5OS and a molecular weight of 528.44 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 164874038
• Molecular Formula: C25H20Cl2FN5OS
• Molecular Weight: 528.44 g/mol
• Exact Mass: 527.07
• IUPAC Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: N[C@H]1CSc2cc(F)c(-n3cc(Cc4ccc(Cl)cc4)nn3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C25H20Cl2FN5OS/c26-17-5-1-15(2-6-17)9-19-13-33(31-30-19)22-11-23-24(10-20(22)28)35-14-21(29)25(34)32(23)12-16-3-7-18(27)8-4-16/h1-8,10-11,13,21H,9,12,14,29H2/t21-/m0/s1
• InChIKey: HXCWULJGIGAJRJ-NRFANRHFSA-N
• XLogP: 5.27
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one (CID 164874038) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one.

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

The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one is N[C@H]1CSc2cc(F)c(-n3cc(Cc4ccc(Cl)cc4)nn3)cc2N(Cc2ccc(Cl)cc2)C1=O.

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

The InChIKey is HXCWULJGIGAJRJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20Cl2FN5OS/c26-17-5-1-15(2-6-17)9-19-13-33(31-30-19)22-11-23-24(10-20(22)28)35-14-21(29)25(34)32(23)12-16-3-7-18(27)8-4-16/h1-8,10-11,13,21H,9,12,14,29H2/t21-/m0/s1.

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

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 528.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 164874038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).