N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine

C22H23F2N3O — CID 167275231

IUPACN-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine
SMILESC=CNC[C@]1(C)CN=C(N2CCc3ccccc3[C@@H]2c2ccc(F)cc2F)O1
InChIInChI=1S/C22H23F2N3O/c1-3-25-13-22(2)14-26-21(28-22)27-11-10-15-6-4-5-7-17(15)20(27)18-9-8-16(23)12-19(18)24/h3-9,12,20,25H,1,10-11,13-14H2,2H3/t20-,22-/m1/s1
InChIKeyGRYCJZKBOWXVRA-IFMALSPDSA-N
MW383.44 g/mol
LogP3.79
Rot. Bonds4

About N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine

N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine (PubChem CID 167275231) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine.

Molecular Properties

Compound NameN-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine
PubChem CID167275231
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC NameN-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine
SMILESC=CNC[C@]1(C)CN=C(N2CCc3ccccc3[C@@H]2c2ccc(F)cc2F)O1
InChIInChI=1S/C22H23F2N3O/c1-3-25-13-22(2)14-26-21(28-22)27-11-10-15-6-4-5-7-17(15)20(27)18-9-8-16(23)12-19(18)24/h3-9,12,20,25H,1,10-11,13-14H2,2H3/t20-,22-/m1/s1
InChIKeyGRYCJZKBOWXVRA-IFMALSPDSA-N
XLogP3.79
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-2-[(1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 166511142
(5R)-2-[(1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 166511233
(3S)-2'-[(1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 166511146
(5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 156731741
[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone
CID 155741879
2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene
CID 175792666
2-fluoro-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
CID 79271501
tert-butyl (7S)-7-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
CID 163402086
(1R)-1-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 138690017
(5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
CID 166511191
2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 110661445
(4S)-4-(1-azabicyclo[2.2.2]octan-4-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazole
CID 166511124

Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine?
The IUPAC name of N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine (CID 167275231) is N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine.
What is the SMILES notation for N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine?
The canonical SMILES for N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine is C=CNC[C@]1(C)CN=C(N2CCc3ccccc3[C@@H]2c2ccc(F)cc2F)O1.
What is the InChIKey of N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine?
The InChIKey is GRYCJZKBOWXVRA-IFMALSPDSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-3-25-13-22(2)14-26-21(28-22)27-11-10-15-6-4-5-7-17(15)20(27)18-9-8-16(23)12-19(18)24/h3-9,12,20,25H,1,10-11,13-14H2,2H3/t20-,22-/m1/s1.
What are the key properties of N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine?
N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine has a molecular weight of 383.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine is sourced from PubChem (CID 167275231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).