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

C24H22FN5O2 — CID 166092329

IUPAC6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one
SMILESCN(C)[C@@H]1CCOc2ccc(-c3nc(-c4ccc5c(=O)[nH]ccc5c4)c(N)nc3F)cc21
InChIInChI=1S/C24H22FN5O2/c1-30(2)18-8-10-32-19-6-4-15(12-17(18)19)20-22(25)29-23(26)21(28-20)14-3-5-16-13(11-14)7-9-27-24(16)31/h3-7,9,11-12,18H,8,10H2,1-2H3,(H2,26,29)(H,27,31)/t18-/m1/s1
InChIKeyVQVPSEGKNIZQTE-GOSISDBHSA-N
MW431.47 g/mol
LogP3.76
Rot. Bonds3

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

6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one (PubChem CID 166092329) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one
PubChem CID166092329
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one
SMILESCN(C)[C@@H]1CCOc2ccc(-c3nc(-c4ccc5c(=O)[nH]ccc5c4)c(N)nc3F)cc21
InChIInChI=1S/C24H22FN5O2/c1-30(2)18-8-10-32-19-6-4-15(12-17(18)19)20-22(25)29-23(26)21(28-20)14-3-5-16-13(11-14)7-9-27-24(16)31/h3-7,9,11-12,18H,8,10H2,1-2H3,(H2,26,29)(H,27,31)/t18-/m1/s1
InChIKeyVQVPSEGKNIZQTE-GOSISDBHSA-N
XLogP3.76
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.76
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-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one (CID 166092329) is 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one is CN(C)[C@@H]1CCOc2ccc(-c3nc(-c4ccc5c(=O)[nH]ccc5c4)c(N)nc3F)cc21.
What is the InChIKey of 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one?
The InChIKey is VQVPSEGKNIZQTE-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-30(2)18-8-10-32-19-6-4-15(12-17(18)19)20-22(25)29-23(26)21(28-20)14-3-5-16-13(11-14)7-9-27-24(16)31/h3-7,9,11-12,18H,8,10H2,1-2H3,(H2,26,29)(H,27,31)/t18-/m1/s1.
What are the key properties of 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one?
6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one has a molecular weight of 431.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166092329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).