6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride

C15H18ClFN2O3 — CID 175136574

IUPAC6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride
SMILESCC1(C)NC(=O)c2ccc(OCC(=CF)CN)cc2C1=O.Cl
InChIInChI=1S/C15H17FN2O3.ClH/c1-15(2)13(19)12-5-10(21-8-9(6-16)7-17)3-4-11(12)14(20)18-15;/h3-6H,7-8,17H2,1-2H3,(H,18,20);1H
InChIKeyQPLZRFZKQSHVLQ-UHFFFAOYSA-N
MW328.77 g/mol
LogP2.00
Rot. Bonds4

About 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride

6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride (PubChem CID 175136574) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride.

Molecular Properties

Compound Name6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride
PubChem CID175136574
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride
SMILESCC1(C)NC(=O)c2ccc(OCC(=CF)CN)cc2C1=O.Cl
InChIInChI=1S/C15H17FN2O3.ClH/c1-15(2)13(19)12-5-10(21-8-9(6-16)7-17)3-4-11(12)14(20)18-15;/h3-6H,7-8,17H2,1-2H3,(H,18,20);1H
InChIKeyQPLZRFZKQSHVLQ-UHFFFAOYSA-N
XLogP2.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride?
The IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride (CID 175136574) is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride.
What is the SMILES notation for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride?
The canonical SMILES for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride is CC1(C)NC(=O)c2ccc(OCC(=CF)CN)cc2C1=O.Cl.
What is the InChIKey of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride?
The InChIKey is QPLZRFZKQSHVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3.ClH/c1-15(2)13(19)12-5-10(21-8-9(6-16)7-17)3-4-11(12)14(20)18-15;/h3-6H,7-8,17H2,1-2H3,(H,18,20);1H.
What are the key properties of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride?
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride has a molecular weight of 328.77 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride is sourced from PubChem (CID 175136574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).