N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine

C24H27F3N2O — CID 145042905

IUPACN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine
SMILESC=C(C)NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1
InChIInChI=1S/C24H27F3N2O/c1-16(2)28-11-17-3-5-18(6-4-17)12-29-13-19-7-8-21(9-22(19)23(25)14-29)30-15-20-10-24(20,26)27/h3-9,20,23,28H,1,10-15H2,2H3
InChIKeyABEZIHCZOPKFGJ-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.37
Rot. Bonds8

About N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine

N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine (PubChem CID 145042905) has the molecular formula C24H27F3N2O and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine.

Molecular Properties

Compound NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine
PubChem CID145042905
Molecular FormulaC24H27F3N2O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine
SMILESC=C(C)NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1
InChIInChI=1S/C24H27F3N2O/c1-16(2)28-11-17-3-5-18(6-4-17)12-29-13-19-7-8-21(9-22(19)23(25)14-29)30-15-20-10-24(20,26)27/h3-9,20,23,28H,1,10-15H2,2H3
InChIKeyABEZIHCZOPKFGJ-UHFFFAOYSA-N
XLogP5.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine with MolForge

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Related Compounds

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
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-[(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-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-2-hydroxypropanamide
CID 145043136
2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
CID 145043100
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine
CID 145043083
N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
CID 166719066
1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
CID 118940147
N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide
CID 145042958
1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride
CID 118939122
(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
CID 118940402

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine?
The IUPAC name of 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) is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine.
What is the SMILES notation for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine?
The canonical SMILES for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine is C=C(C)NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1.
What is the InChIKey of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine?
The InChIKey is ABEZIHCZOPKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O/c1-16(2)28-11-17-3-5-18(6-4-17)12-29-13-19-7-8-21(9-22(19)23(25)14-29)30-15-20-10-24(20,26)27/h3-9,20,23,28H,1,10-15H2,2H3.
What are the key properties of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine?
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine has a molecular weight of 416.49 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine is sourced from PubChem (CID 145042905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).