6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C29H32F2N6O3 — CID 166092569

IUPAC6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCO[C@H]1CCN(Cc2cc(-c3nc(-c4cc(F)c5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)C1
InChIInChI=1S/C29H32F2N6O3/c1-39-21-5-7-36(16-21)15-20-13-18(2-3-23(20)37-8-10-40-11-9-37)25-27(31)35-28(32)26(34-25)19-12-17-4-6-33-29(38)24(17)22(30)14-19/h2-3,12-14,21H,4-11,15-16H2,1H3,(H2,32,35)(H,33,38)/t21-/m0/s1
InChIKeyGJXNEHBDOXXFEW-NRFANRHFSA-N
MW550.61 g/mol
LogP3.01
Rot. Bonds6

About 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092569) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092569
Molecular FormulaC29H32F2N6O3
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCO[C@H]1CCN(Cc2cc(-c3nc(-c4cc(F)c5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)C1
InChIInChI=1S/C29H32F2N6O3/c1-39-21-5-7-36(16-21)15-20-13-18(2-3-23(20)37-8-10-40-11-9-37)25-27(31)35-28(32)26(34-25)19-12-17-4-6-33-29(38)24(17)22(30)14-19/h2-3,12-14,21H,4-11,15-16H2,1H3,(H2,32,35)(H,33,38)/t21-/m0/s1
InChIKeyGJXNEHBDOXXFEW-NRFANRHFSA-N
XLogP3.01
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

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CID 53328264
CID 53328456
CID 53328456
CID 53328458
CID 53328458
CID 53328646
CID 53328646
CID 53329177
CID 53329177
CID 53329716
CID 53329716
CID 53330576
CID 53330576
CID 53330928
CID 53330928
CID 59208057
CID 59208057

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092569) is 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is CO[C@H]1CCN(Cc2cc(-c3nc(-c4cc(F)c5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)C1.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GJXNEHBDOXXFEW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-39-21-5-7-36(16-21)15-20-13-18(2-3-23(20)37-8-10-40-11-9-37)25-27(31)35-28(32)26(34-25)19-12-17-4-6-33-29(38)24(17)22(30)14-19/h2-3,12-14,21H,4-11,15-16H2,1H3,(H2,32,35)(H,33,38)/t21-/m0/s1.
What are the key properties of 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 550.61 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-fluoro-6-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).