2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one

C22H24F2N2O2 — CID 118940223

IUPAC2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one
SMILESC[C@H](N)c1ccc(CN2CC(=O)c3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C22H24F2N2O2/c1-14(25)16-4-2-15(3-5-16)10-26-11-17-6-7-19(8-20(17)21(27)12-26)28-13-18-9-22(18,23)24/h2-8,14,18H,9-13,25H2,1H3/t14-,18?/m0/s1
InChIKeyRHFOUMWPRACHDN-PIVQAISJSA-N
MW386.44 g/mol
LogP3.94
Rot. Bonds6

About 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one

2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one (PubChem CID 118940223) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one
PubChem CID118940223
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one
SMILESC[C@H](N)c1ccc(CN2CC(=O)c3cc(OCC4CC4(F)F)ccc3C2)cc1
InChIInChI=1S/C22H24F2N2O2/c1-14(25)16-4-2-15(3-5-16)10-26-11-17-6-7-19(8-20(17)21(27)12-26)28-13-18-9-22(18,23)24/h2-8,14,18H,9-13,25H2,1H3/t14-,18?/m0/s1
InChIKeyRHFOUMWPRACHDN-PIVQAISJSA-N
XLogP3.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine
CID 166719100
1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride
CID 118939122
5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 118940374
N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,2-thiazole-5-carboxamide
CID 118940364
N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide
CID 118940153
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
CID 145043157
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide
CID 166719090
N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide
CID 158315161
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine
CID 145042905
6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 145042903
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine
CID 145043083
2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one
CID 13272466

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one (CID 118940223) is 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one is C[C@H](N)c1ccc(CN2CC(=O)c3cc(OCC4CC4(F)F)ccc3C2)cc1.
What is the InChIKey of 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one?
The InChIKey is RHFOUMWPRACHDN-PIVQAISJSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-14(25)16-4-2-15(3-5-16)10-26-11-17-6-7-19(8-20(17)21(27)12-26)28-13-18-9-22(18,23)24/h2-8,14,18H,9-13,25H2,1H3/t14-,18?/m0/s1.
What are the key properties of 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one?
2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one has a molecular weight of 386.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S)-1-aminoethyl]phenyl]methyl]-6-[(2,2-difluorocyclopropyl)methoxy]-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 118940223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).