(3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H27FN4O3 — CID 9237284

About (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9237284) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 9237284
• Molecular Formula: C23H27FN4O3
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.21
• IUPAC Name: (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCN1CCN(c2ccc(/C(C)=N\NC(=O)[C@@H]3COc4ccccc4O3)cc2F)CC1
• InChI: InChI=1S/C23H27FN4O3/c1-3-27-10-12-28(13-11-27)19-9-8-17(14-18(19)24)16(2)25-26-23(29)22-15-30-20-6-4-5-7-21(20)31-22/h4-9,14,22H,3,10-13,15H2,1-2H3,(H,26,29)/b25-16-/t22-/m0/s1
• InChIKey: TWASRICQQJMXAI-TYGBLEFESA-N
• XLogP: 2.65
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9237284) is (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN1CCN(c2ccc(/C(C)=N\NC(=O)[C@@H]3COc4ccccc4O3)cc2F)CC1.

What is the InChIKey of (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is TWASRICQQJMXAI-TYGBLEFESA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-3-27-10-12-28(13-11-27)19-9-8-17(14-18(19)24)16(2)25-26-23(29)22-15-30-20-6-4-5-7-21(20)31-22/h4-9,14,22H,3,10-13,15H2,1-2H3,(H,26,29)/b25-16-/t22-/m0/s1.

What are the key properties of (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9237284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).