2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide

C27H26ClN5O2 — CID 142971813

About 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide

2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide (PubChem CID 142971813) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide.

Molecular Properties

• Compound Name: 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide
• PubChem CID: 142971813
• Molecular Formula: C27H26ClN5O2
• Molecular Weight: 487.99 g/mol
• Exact Mass: 487.18
• IUPAC Name: 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide
• SMILES: C=C(C)N(C)N(C(=O)CNC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O)c1ccccc1
• InChI: InChI=1S/C27H26ClN5O2/c1-18(2)32(3)33(21-12-8-5-9-13-21)24(34)17-29-26-27(35)30-23-15-14-20(28)16-22(23)25(31-26)19-10-6-4-7-11-19/h4-16,26,29H,1,17H2,2-3H3,(H,30,35)
• InChIKey: HBAZWLXCNZPQBI-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.99
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide?

The IUPAC name of 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide (CID 142971813) is 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide.

What is the SMILES notation for 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide?

The canonical SMILES for 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide is C=C(C)N(C)N(C(=O)CNC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O)c1ccccc1.

What is the InChIKey of 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide?

The InChIKey is HBAZWLXCNZPQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c1-18(2)32(3)33(21-12-8-5-9-13-21)24(34)17-29-26-27(35)30-23-15-14-20(28)16-22(23)25(31-26)19-10-6-4-7-11-19/h4-16,26,29H,1,17H2,2-3H3,(H,30,35).

What are the key properties of 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide?

2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide has a molecular weight of 487.99 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide is sourced from PubChem (CID 142971813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).