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

C28H31F2N5O3 — CID 166092232

IUPAC6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-ylmethoxy)phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN(C)Cc1cc(-c2nc(-c3cc(F)c4c(c3)CCNC4=O)c(N)nc2F)ccc1OCC1CCOCC1
InChIInChI=1S/C28H31F2N5O3/c1-35(2)14-20-12-18(3-4-22(20)38-15-16-6-9-37-10-7-16)24-26(30)34-27(31)25(33-24)19-11-17-5-8-32-28(36)23(17)21(29)13-19/h3-4,11-13,16H,5-10,14-15H2,1-2H3,(H2,31,34)(H,32,36)
InChIKeyPNVVSCTVYDMIAW-UHFFFAOYSA-N
MW523.58 g/mol
LogP3.82
Rot. Bonds7

About 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

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 (PubChem CID 166092232) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-ylmethoxy)phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092232
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-ylmethoxy)phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN(C)Cc1cc(-c2nc(-c3cc(F)c4c(c3)CCNC4=O)c(N)nc2F)ccc1OCC1CCOCC1
InChIInChI=1S/C28H31F2N5O3/c1-35(2)14-20-12-18(3-4-22(20)38-15-16-6-9-37-10-7-16)24-26(30)34-27(31)25(33-24)19-11-17-5-8-32-28(36)23(17)21(29)13-19/h3-4,11-13,16H,5-10,14-15H2,1-2H3,(H2,31,34)(H,32,36)
InChIKeyPNVVSCTVYDMIAW-UHFFFAOYSA-N
XLogP3.82
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)Cc1cc(-c2nc(-c3cc(F)c4c(c3)CCNC4=O)c(N)nc2F)ccc1OCC1CCOCC1.
What is the InChIKey of 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?
The InChIKey is PNVVSCTVYDMIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-35(2)14-20-12-18(3-4-22(20)38-15-16-6-9-37-10-7-16)24-26(30)34-27(31)25(33-24)19-11-17-5-8-32-28(36)23(17)21(29)13-19/h3-4,11-13,16H,5-10,14-15H2,1-2H3,(H2,31,34)(H,32,36).
What are the key properties of 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?
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 has a molecular weight of 523.58 g/mol, XLogP of 3.82, 7 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-[(dimethylamino)methyl]-4-(oxan-4-ylmethoxy)phenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).