N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C23H21N5O5 — CID 98457637

About N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 98457637) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• PubChem CID: 98457637
• Molecular Formula: C23H21N5O5
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.15
• IUPAC Name: N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• SMILES: C/C(=N/NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)[C@@H]1CCOC1=O
• InChI: InChI=1S/C23H21N5O5/c1-13(15-11-12-33-23(15)32)25-28-22(31)19(24-20(29)14-7-3-2-4-8-14)18-16-9-5-6-10-17(16)21(30)27-26-18/h2-10,15,19H,11-12H2,1H3,(H,24,29)(H,27,30)(H,28,31)/b25-13-/t15-,19-/m0/s1
• InChIKey: DQKUQUUEIRZCCW-JVNYRXBYSA-N
• XLogP: 1.45
• TPSA: 142.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The IUPAC name of N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 98457637) is N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

What is the SMILES notation for N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The canonical SMILES for N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is C/C(=N/NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)[C@@H]1CCOC1=O.

What is the InChIKey of N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The InChIKey is DQKUQUUEIRZCCW-JVNYRXBYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-13(15-11-12-33-23(15)32)25-28-22(31)19(24-20(29)14-7-3-2-4-8-14)18-16-9-5-6-10-17(16)21(30)27-26-18/h2-10,15,19H,11-12H2,1H3,(H,24,29)(H,27,30)(H,28,31)/b25-13-/t15-,19-/m0/s1.

What are the key properties of N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 447.45 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 98457637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).