(4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C22H19Cl2N3O3 — CID 25347292

About (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 25347292) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 25347292
• Molecular Formula: C22H19Cl2N3O3
• Molecular Weight: 444.32 g/mol
• Exact Mass: 443.08
• IUPAC Name: (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)c2n1
• InChI: InChI=1S/C22H19Cl2N3O3/c1-12-7-8-14-15(23)10-16(24)22(21(14)25-12)30-11-20(29)27-13(2)9-19(28)26-17-5-3-4-6-18(17)27/h3-8,10,13H,9,11H2,1-2H3,(H,26,28)/t13-/m0/s1
• InChIKey: GVRFALHXCGJLKK-ZDUSSCGKSA-N
• XLogP: 4.99
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.32
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 25347292) is (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)c2n1.

What is the InChIKey of (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is GVRFALHXCGJLKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c1-12-7-8-14-15(23)10-16(24)22(21(14)25-12)30-11-20(29)27-13(2)9-19(28)26-17-5-3-4-6-18(17)27/h3-8,10,13H,9,11H2,1-2H3,(H,26,28)/t13-/m0/s1.

What are the key properties of (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

(4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 444.32 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 25347292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).