(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride

C22H25ClF3N3O — CID 155390486

IUPAC(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
SMILESCN1CCN(C(=O)N2CCc3ccccc3C2c2ccc(F)cc2)CC(F)(F)C1.Cl
InChIInChI=1S/C22H24F3N3O.ClH/c1-26-12-13-27(15-22(24,25)14-26)21(29)28-11-10-16-4-2-3-5-19(16)20(28)17-6-8-18(23)9-7-17;/h2-9,20H,10-15H2,1H3;1H
InChIKeyIGDPTTXQLVFIEI-UHFFFAOYSA-N
MW439.91 g/mol
LogP4.20
Rot. Bonds1

About (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride

(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride (PubChem CID 155390486) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
PubChem CID155390486
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
SMILESCN1CCN(C(=O)N2CCc3ccccc3C2c2ccc(F)cc2)CC(F)(F)C1.Cl
InChIInChI=1S/C22H24F3N3O.ClH/c1-26-12-13-27(15-22(24,25)14-26)21(29)28-11-10-16-4-2-3-5-19(16)20(28)17-6-8-18(23)9-7-17;/h2-9,20H,10-15H2,1H3;1H
InChIKeyIGDPTTXQLVFIEI-UHFFFAOYSA-N
XLogP4.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 167564839
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 167608581
2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167547901
[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 155391489
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
(1-methylpiperidin-4-yl)methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397402
[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]-methylcarbamic acid
CID 156506201
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
CID 175596700

Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
The IUPAC name of (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride (CID 155390486) is (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride.
What is the SMILES notation for (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
The canonical SMILES for (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride is CN1CCN(C(=O)N2CCc3ccccc3C2c2ccc(F)cc2)CC(F)(F)C1.Cl.
What is the InChIKey of (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
The InChIKey is IGDPTTXQLVFIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O.ClH/c1-26-12-13-27(15-22(24,25)14-26)21(29)28-11-10-16-4-2-3-5-19(16)20(28)17-6-8-18(23)9-7-17;/h2-9,20H,10-15H2,1H3;1H.
What are the key properties of (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride?
(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride has a molecular weight of 439.91 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 155390486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).