6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one

C25H23F2N5O2 — CID 166092348

IUPAC6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
SMILESCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)cc2c1OCCC2
InChIInChI=1S/C25H23F2N5O2/c1-32(2)12-16-9-15(8-14-4-3-7-34-22(14)16)20-23(27)31-24(28)21(30-20)13-5-6-17-18(10-13)19(26)11-29-25(17)33/h5-6,8-11H,3-4,7,12H2,1-2H3,(H2,28,31)(H,29,33)
InChIKeyCIXXTXLRALTFNC-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.90
Rot. Bonds4

About 6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one

6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one (PubChem CID 166092348) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
PubChem CID166092348
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
SMILESCN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)cc2c1OCCC2
InChIInChI=1S/C25H23F2N5O2/c1-32(2)12-16-9-15(8-14-4-3-7-34-22(14)16)20-23(27)31-24(28)21(30-20)13-5-6-17-18(10-13)19(26)11-29-25(17)33/h5-6,8-11H,3-4,7,12H2,1-2H3,(H2,28,31)(H,29,33)
InChIKeyCIXXTXLRALTFNC-UHFFFAOYSA-N
XLogP3.90
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 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) is 6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one is CN(C)Cc1cc(-c2nc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)cc2c1OCCC2.
What is the InChIKey of 6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
The InChIKey is CIXXTXLRALTFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-32(2)12-16-9-15(8-14-4-3-7-34-22(14)16)20-23(27)31-24(28)21(30-20)13-5-6-17-18(10-13)19(26)11-29-25(17)33/h5-6,8-11H,3-4,7,12H2,1-2H3,(H2,28,31)(H,29,33).
What are the key properties of 6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one?
6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one has a molecular weight of 463.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[8-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).