3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride

C23H25ClFN3O2 — CID 69366827

IUPAC3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccc(F)cc2)c2cc(C=CC(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C23H24FN3O2.ClH/c1-14(2)13-27-20(12-25)22(16-5-7-17(24)8-6-16)19-11-15(4-10-21(26)28)3-9-18(19)23(27)29;/h3-11,14H,12-13,25H2,1-2H3,(H2,26,28);1H
InChIKeyDNPYJLALKHDACD-UHFFFAOYSA-N
MW429.92 g/mol
LogP3.84
Rot. Bonds6

About 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride

3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride (PubChem CID 69366827) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride
PubChem CID69366827
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccc(F)cc2)c2cc(C=CC(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C23H24FN3O2.ClH/c1-14(2)13-27-20(12-25)22(16-5-7-17(24)8-6-16)19-11-15(4-10-21(26)28)3-9-18(19)23(27)29;/h3-11,14H,12-13,25H2,1-2H3,(H2,26,28);1H
InChIKeyDNPYJLALKHDACD-UHFFFAOYSA-N
XLogP3.84
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175730
3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride
CID 69363560
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid
CID 22175491
3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid
CID 22176229
3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride
CID 22175519
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
CID 22175932
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
CID 22176017
3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride
CID 22175246
3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
CID 135788476
methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate
CID 22175888
(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175264
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride?
The IUPAC name of 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride (CID 69366827) is 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride is CC(C)Cn1c(CN)c(-c2ccc(F)cc2)c2cc(C=CC(N)=O)ccc2c1=O.Cl.
What is the InChIKey of 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride?
The InChIKey is DNPYJLALKHDACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2.ClH/c1-14(2)13-27-20(12-25)22(16-5-7-17(24)8-6-16)19-11-15(4-10-21(26)28)3-9-18(19)23(27)29;/h3-11,14H,12-13,25H2,1-2H3,(H2,26,28);1H.
What are the key properties of 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride?
3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride has a molecular weight of 429.92 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 69366827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).