(4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C21H18ClN3O3 — CID 8012971

About (4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 8012971) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is (4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 8012971
• Molecular Formula: C21H18ClN3O3
• Molecular Weight: 395.85 g/mol
• Exact Mass: 395.10
• IUPAC Name: (4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(Cl)c2cccnc12
• InChI: InChI=1S/C21H18ClN3O3/c1-13-11-19(26)24-16-6-2-3-7-17(16)25(13)20(27)12-28-18-9-8-15(22)14-5-4-10-23-21(14)18/h2-10,13H,11-12H2,1H3,(H,24,26)/t13-/m1/s1
• InChIKey: OWBWRDSNWOYNDQ-CYBMUJFWSA-N
• XLogP: 4.03
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.85
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 8012971) is (4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

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

The canonical SMILES for (4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1ccc(Cl)c2cccnc12.

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

The InChIKey is OWBWRDSNWOYNDQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-11-19(26)24-16-6-2-3-7-17(16)25(13)20(27)12-28-18-9-8-15(22)14-5-4-10-23-21(14)18/h2-10,13H,11-12H2,1H3,(H,24,26)/t13-/m1/s1.

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

(4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 395.85 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 8012971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).