6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C29H32F2N6O3 — CID 166092471

IUPAC6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOC1CCN(Cc2cc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)ccc2N2CCOCC2)C1
InChIInChI=1S/C29H32F2N6O3/c1-39-20-5-7-36(16-20)15-19-12-18(2-3-24(19)37-8-10-40-11-9-37)25-27(31)35-28(32)26(34-25)22-13-17-4-6-33-29(38)21(17)14-23(22)30/h2-3,12-14,20H,4-11,15-16H2,1H3,(H2,32,35)(H,33,38)
InChIKeyKJOOOXSBSSJWRT-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.01
Rot. Bonds6

About 6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092471) 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-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092471
Molecular FormulaC29H32F2N6O3
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOC1CCN(Cc2cc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)ccc2N2CCOCC2)C1
InChIInChI=1S/C29H32F2N6O3/c1-39-20-5-7-36(16-20)15-19-12-18(2-3-24(19)37-8-10-40-11-9-37)25-27(31)35-28(32)26(34-25)22-13-17-4-6-33-29(38)21(17)14-23(22)30/h2-3,12-14,20H,4-11,15-16H2,1H3,(H2,32,35)(H,33,38)
InChIKeyKJOOOXSBSSJWRT-UHFFFAOYSA-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-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092471) is 6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is COC1CCN(Cc2cc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)ccc2N2CCOCC2)C1.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is KJOOOXSBSSJWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-39-20-5-7-36(16-20)15-19-12-18(2-3-24(19)37-8-10-40-11-9-37)25-27(31)35-28(32)26(34-25)22-13-17-4-6-33-29(38)21(17)14-23(22)30/h2-3,12-14,20H,4-11,15-16H2,1H3,(H2,32,35)(H,33,38).
What are the key properties of 6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[3-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-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-[(3-methoxypyrrolidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).