2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate

C30H27ClN4O7 — CID 69349085

About 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate

2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate (PubChem CID 69349085) has the molecular formula C30H27ClN4O7 and a molecular weight of 591.02 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
• PubChem CID: 69349085
• Molecular Formula: C30H27ClN4O7
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.16
• IUPAC Name: 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
• SMILES: COc1ccc(-c2nnc(CN3Cc4ccccc4N(C(=O)c4ccc(OCCOC(C)=O)cc4Cl)CC3=O)o2)cc1
• InChI: InChI=1S/C30H27ClN4O7/c1-19(36)40-13-14-41-23-11-12-24(25(31)15-23)30(38)35-18-28(37)34(16-21-5-3-4-6-26(21)35)17-27-32-33-29(42-27)20-7-9-22(39-2)10-8-20/h3-12,15H,13-14,16-18H2,1-2H3
• InChIKey: ZQUJHOJPOBRZJN-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 124.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?

The IUPAC name of 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate (CID 69349085) is 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate.

What is the SMILES notation for 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?

The canonical SMILES for 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate is COc1ccc(-c2nnc(CN3Cc4ccccc4N(C(=O)c4ccc(OCCOC(C)=O)cc4Cl)CC3=O)o2)cc1.

What is the InChIKey of 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?

The InChIKey is ZQUJHOJPOBRZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O7/c1-19(36)40-13-14-41-23-11-12-24(25(31)15-23)30(38)35-18-28(37)34(16-21-5-3-4-6-26(21)35)17-27-32-33-29(42-27)20-7-9-22(39-2)10-8-20/h3-12,15H,13-14,16-18H2,1-2H3.

What are the key properties of 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate?

2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate has a molecular weight of 591.02 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate is sourced from PubChem (CID 69349085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).