(2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide

C32H37N5O4 — CID 170251975

About (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide

(2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide (PubChem CID 170251975) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide.

Molecular Properties

• Compound Name: (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide
• PubChem CID: 170251975
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide
• SMILES: C=C(Cc1ccccc1)N/N=C(\C)C(=O)N[C@H]1COc2ccc(CCCCOCc3ccccn3)cc2N(C)C1=O
• InChI: InChI=1S/C32H37N5O4/c1-23(19-25-11-5-4-6-12-25)35-36-24(2)31(38)34-28-22-41-30-16-15-26(20-29(30)37(3)32(28)39)13-8-10-18-40-21-27-14-7-9-17-33-27/h4-7,9,11-12,14-17,20,28,35H,1,8,10,13,18-19,21-22H2,2-3H3,(H,34,38)/b36-24+/t28-/m0/s1
• InChIKey: NZVQBIWKEVEGHE-CBMBWPLASA-N
• XLogP: 4.18
• TPSA: 105.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide?

The IUPAC name of (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide (CID 170251975) is (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide.

What is the SMILES notation for (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide?

The canonical SMILES for (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide is C=C(Cc1ccccc1)N/N=C(\C)C(=O)N[C@H]1COc2ccc(CCCCOCc3ccccn3)cc2N(C)C1=O.

What is the InChIKey of (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide?

The InChIKey is NZVQBIWKEVEGHE-CBMBWPLASA-N. The full InChI is InChI=1S/C32H37N5O4/c1-23(19-25-11-5-4-6-12-25)35-36-24(2)31(38)34-28-22-41-30-16-15-26(20-29(30)37(3)32(28)39)13-8-10-18-40-21-27-14-7-9-17-33-27/h4-7,9,11-12,14-17,20,28,35H,1,8,10,13,18-19,21-22H2,2-3H3,(H,34,38)/b36-24+/t28-/m0/s1.

What are the key properties of (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide?

(2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide has a molecular weight of 555.68 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[(3S)-5-methyl-4-oxo-7-[4-(pyridin-2-ylmethoxy)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(3-phenylprop-1-en-2-ylhydrazinylidene)propanamide is sourced from PubChem (CID 170251975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).