(3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C24H24ClFN4O3S — CID 176838463

About (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 176838463) has the molecular formula C24H24ClFN4O3S and a molecular weight of 503.00 g/mol. Its IUPAC name is (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• PubChem CID: 176838463
• Molecular Formula: C24H24ClFN4O3S
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.12
• IUPAC Name: (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• SMILES: CC(C)(C)c1cc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)cnn1
• InChI: InChI=1S/C24H24ClFN4O3S/c1-24(2,3)22-8-15(11-28-29-22)17-9-20-21(10-18(17)26)34(32,33)13-19(27)23(31)30(20)12-14-4-6-16(25)7-5-14/h4-11,19H,12-13,27H2,1-3H3/t19-/m0/s1
• InChIKey: ZSLWXAHVFVRLKD-IBGZPJMESA-N
• XLogP: 3.88
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The IUPAC name of (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 176838463) is (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

What is the SMILES notation for (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The canonical SMILES for (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)(C)c1cc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)cnn1.

What is the InChIKey of (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The InChIKey is ZSLWXAHVFVRLKD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-24(2,3)22-8-15(11-28-29-22)17-9-20-21(10-18(17)26)34(32,33)13-19(27)23(31)30(20)12-14-4-6-16(25)7-5-14/h4-11,19H,12-13,27H2,1-3H3/t19-/m0/s1.

What are the key properties of (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

(3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 503.00 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-7-(6-tert-butylpyridazin-4-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 176838463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).