6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

C28H30FN5O3 — CID 166092219

IUPAC6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(OC3CCOCC3)c(CN3CCC3)c2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C28H30FN5O3/c29-26-24(32-25(27(30)33-26)19-2-4-22-17(14-19)6-9-31-28(22)35)18-3-5-23(37-21-7-12-36-13-8-21)20(15-18)16-34-10-1-11-34/h2-5,14-15,21H,1,6-13,16H2,(H2,30,33)(H,31,35)
InChIKeyLIYALKPVEUYIOX-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.58
Rot. Bonds6

About 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092219) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092219
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(OC3CCOCC3)c(CN3CCC3)c2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C28H30FN5O3/c29-26-24(32-25(27(30)33-26)19-2-4-22-17(14-19)6-9-31-28(22)35)18-3-5-23(37-21-7-12-36-13-8-21)20(15-18)16-34-10-1-11-34/h2-5,14-15,21H,1,6-13,16H2,(H2,30,33)(H,31,35)
InChIKeyLIYALKPVEUYIOX-UHFFFAOYSA-N
XLogP3.58
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

2-[4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]phenoxy]acetonitrile
CID 68293174
2-[4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]phenoxy]-2-methylpropanamide
CID 68293559
6-[3-amino-6-[4-(1-cyclopropylethoxy)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70654639
2-(4-fluorobenzoyl)-N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 153595139
6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxy-5-methylphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
CID 166092227
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-ylmethoxy)phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092232
5-[5-amino-3-fluoro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-2-methoxybenzonitrile
CID 166092261
6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
CID 166092287
6-[3-amino-6-[3-[1-(dimethylamino)ethyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166092324
6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one
CID 166092329
6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
CID 166092348
6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-methoxyphenyl]-5-fluoropyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
CID 166092403

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092219) is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(OC3CCOCC3)c(CN3CCC3)c2)nc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is LIYALKPVEUYIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c29-26-24(32-25(27(30)33-26)19-2-4-22-17(14-19)6-9-31-28(22)35)18-3-5-23(37-21-7-12-36-13-8-21)20(15-18)16-34-10-1-11-34/h2-5,14-15,21H,1,6-13,16H2,(H2,30,33)(H,31,35).
What are the key properties of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 503.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).