N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide

C27H24N4O5 — CID 108594057

About N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide

N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108594057) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108594057
• Molecular Formula: C27H24N4O5
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2ccncc2)c1
• InChI: InChI=1S/C27H24N4O5/c1-16(32)29-19-4-3-5-20(15-19)31-24(17-8-10-28-11-9-17)23(26(34)27(31)35)25(33)18-6-7-22-21(14-18)30(2)12-13-36-22/h3-11,14-15,24,33H,12-13H2,1-2H3,(H,29,32)/b25-23-
• InChIKey: INOYMFILWQJFBW-BZZOAKBMSA-N
• XLogP: 3.49
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide (CID 108594057) is N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2ccncc2)c1.

What is the InChIKey of N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is INOYMFILWQJFBW-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24N4O5/c1-16(32)29-19-4-3-5-20(15-19)31-24(17-8-10-28-11-9-17)23(26(34)27(31)35)25(33)18-6-7-22-21(14-18)30(2)12-13-36-22/h3-11,14-15,24,33H,12-13H2,1-2H3,(H,29,32)/b25-23-.

What are the key properties of N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide?

N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 484.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108594057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).