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

C23H28FN4O3+ — CID 9237294

IUPAC(3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)[C@H]3COc4ccccc4O3)cc2F)CC1
InChIInChI=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)/p+1/b25-16-/t22-/m1/s1
InChIKeyTWASRICQQJMXAI-SYANTJLKSA-O
MW427.50 g/mol
LogP1.23
Rot. Bonds5

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

(3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9237294) has the molecular formula C23H28FN4O3+ and a molecular weight of 427.50 g/mol. Its IUPAC name is (3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9237294
Molecular FormulaC23H28FN4O3+
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)[C@H]3COc4ccccc4O3)cc2F)CC1
InChIInChI=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)/p+1/b25-16-/t22-/m1/s1
InChIKeyTWASRICQQJMXAI-SYANTJLKSA-O
XLogP1.23
TPSA67.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9237294) is (3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)[C@H]3COc4ccccc4O3)cc2F)CC1.
What is the InChIKey of (3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is TWASRICQQJMXAI-SYANTJLKSA-O. 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)/p+1/b25-16-/t22-/m1/s1.
What are the key properties of (3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9237294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).