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

C24H24FN5O2 — CID 166092846

IUPAC6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN(C)[C@@H]1CCOc2ccc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc21
InChIInChI=1S/C24H24FN5O2/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/h3-6,11-12,18H,7-10H2,1-2H3,(H2,26,29)(H,27,31)/t18-/m1/s1
InChIKeyHWLHJQRAGWGMLI-GOSISDBHSA-N
MW433.49 g/mol
LogP3.20
Rot. Bonds3

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

6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092846) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092846
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN(C)[C@@H]1CCOc2ccc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc21
InChIInChI=1S/C24H24FN5O2/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/h3-6,11-12,18H,7-10H2,1-2H3,(H2,26,29)(H,27,31)/t18-/m1/s1
InChIKeyHWLHJQRAGWGMLI-GOSISDBHSA-N
XLogP3.20
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-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
N-[(1S)-1-[6-(dimethylamino)pyridin-2-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214069
N-[(1R)-1-[6-(dimethylamino)pyridin-2-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214137
(R)-N-(1-(6-aminopyridin-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214185
(S)-N-(1-(6-aminopyridin-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214244
1-[4-(2-Fluorophenyl)piperazin-1-YL]-N-{[4-(propan-2-yloxy)phenyl]methyl}isoquinoline-7-carboxamide
CID 53102408
1-(4-Fluoro-2-{6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,2,3,4-tetrahydro-[1,8]naphthyridin-4-yloxy}phenyl)ethanone
CID 57885996
[4-[6-Amino-5-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]pyridin-3-yl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58837233
[4-[3-Amino-6-[3-methyl-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazin-2-yl]phenyl] 2,2,2-trifluoroacetate
CID 68445526
ethyl 4-[4-[(1S)-3-butoxy-3-oxo-1-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propyl]-2-fluorophenoxy]butanoate
CID 117984872

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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092846) is 6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-3,4-dihydro-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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one is CN(C)[C@@H]1CCOc2ccc(-c3nc(-c4ccc5c(c4)CCNC5=O)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]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is HWLHJQRAGWGMLI-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24FN5O2/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/h3-6,11-12,18H,7-10H2,1-2H3,(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]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[(4R)-4-(dimethylamino)-3,4-dihydro-2H-chromen-6-yl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 433.49 g/mol, XLogP of 3.20, 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]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).