7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C44H38Cl2N4O4 — CID 157159507

About 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 157159507) has the molecular formula C44H38Cl2N4O4 and a molecular weight of 757.72 g/mol. Its IUPAC name is 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

• Compound Name: 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
• PubChem CID: 157159507
• Molecular Formula: C44H38Cl2N4O4
• Molecular Weight: 757.72 g/mol
• Exact Mass: 756.23
• IUPAC Name: 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
• SMILES: CN1C(=O)C(Cc2ccc(C3=CCC=C3)cc2)NC(=O)c2cc(Cl)ccc21.CN1C(=O)C(Cc2ccc(C3=CCC=C3)cc2)NC(=O)c2cc(Cl)ccc21
• InChI: InChI=1S/2C22H19ClN2O2/c2*1-25-20-11-10-17(23)13-18(20)21(26)24-19(22(25)27)12-14-6-8-16(9-7-14)15-4-2-3-5-15/h2*2,4-11,13,19H,3,12H2,1H3,(H,24,26)
• InChIKey: AMEXGDJCHADMJA-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.72
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The IUPAC name of 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 157159507) is 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

What is the SMILES notation for 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The canonical SMILES for 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)C(Cc2ccc(C3=CCC=C3)cc2)NC(=O)c2cc(Cl)ccc21.CN1C(=O)C(Cc2ccc(C3=CCC=C3)cc2)NC(=O)c2cc(Cl)ccc21.

What is the InChIKey of 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The InChIKey is AMEXGDJCHADMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19ClN2O2/c2*1-25-20-11-10-17(23)13-18(20)21(26)24-19(22(25)27)12-14-6-8-16(9-7-14)15-4-2-3-5-15/h2*2,4-11,13,19H,3,12H2,1H3,(H,24,26).

What are the key properties of 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 757.72 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 157159507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).