2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide

C27H26ClN5O2 — CID 89426750

About 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide

2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide (PubChem CID 89426750) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide
• PubChem CID: 89426750
• Molecular Formula: C27H26ClN5O2
• Molecular Weight: 487.99 g/mol
• Exact Mass: 487.18
• IUPAC Name: 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide
• SMILES: C=C1[C@H](CC(=O)Nc2ccccc2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2N1/C(C)=N\N
• InChI: InChI=1S/C27H26ClN5O2/c1-17-24(16-26(34)30-21-7-5-4-6-8-21)31-27(19-9-11-20(28)12-10-19)23-15-22(35-3)13-14-25(23)33(17)18(2)32-29/h4-15,24H,1,16,29H2,2-3H3,(H,30,34)/b32-18-/t24-/m0/s1
• InChIKey: QPJTWCKOQPXXDC-KZAZFDFFSA-N
• XLogP: 5.21
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.99
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide?

The IUPAC name of 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide (CID 89426750) is 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide is C=C1[C@H](CC(=O)Nc2ccccc2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2N1/C(C)=N\N.

What is the InChIKey of 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide?

The InChIKey is QPJTWCKOQPXXDC-KZAZFDFFSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c1-17-24(16-26(34)30-21-7-5-4-6-8-21)31-27(19-9-11-20(28)12-10-19)23-15-22(35-3)13-14-25(23)33(17)18(2)32-29/h4-15,24H,1,16,29H2,2-3H3,(H,30,34)/b32-18-/t24-/m0/s1.

What are the key properties of 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide?

2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide has a molecular weight of 487.99 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-(4-chlorophenyl)-1-ethanehydrazonoyl-7-methoxy-2-methylidene-3H-1,4-benzodiazepin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 89426750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).