3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride

C13H18ClFN2O — CID 119325340

IUPAC3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
SMILESCC1c2c(F)cccc2CCN1C(=O)CCN.Cl
InChIInChI=1S/C13H17FN2O.ClH/c1-9-13-10(3-2-4-11(13)14)6-8-16(9)12(17)5-7-15;/h2-4,9H,5-8,15H2,1H3;1H
InChIKeyTXOVPPVMDWURGP-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.04
Rot. Bonds2

About 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride

3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride (PubChem CID 119325340) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
PubChem CID119325340
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
SMILESCC1c2c(F)cccc2CCN1C(=O)CCN.Cl
InChIInChI=1S/C13H17FN2O.ClH/c1-9-13-10(3-2-4-11(13)14)6-8-16(9)12(17)5-7-15;/h2-4,9H,5-8,15H2,1H3;1H
InChIKeyTXOVPPVMDWURGP-UHFFFAOYSA-N
XLogP2.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride with MolForge

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Related Compounds

3-(2,2-difluoroethoxy)-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99859304
1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one
CID 97222469
(2S)-2-amino-1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 125153208
N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404769
[(1S)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
CID 99780478
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24810413
(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563953
8-fluoro-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115056927
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
(1S)-7-fluoro-1-methyl-2,3-dihydro-1H-indene
CID 89205877
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
2-amino-3-methoxy-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
CID 120993108

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride (CID 119325340) is 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride is CC1c2c(F)cccc2CCN1C(=O)CCN.Cl.
What is the InChIKey of 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride?
The InChIKey is TXOVPPVMDWURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O.ClH/c1-9-13-10(3-2-4-11(13)14)6-8-16(9)12(17)5-7-15;/h2-4,9H,5-8,15H2,1H3;1H.
What are the key properties of 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride?
3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride has a molecular weight of 272.75 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119325340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).