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

C30H35FN6O3 — CID 166092296

IUPAC6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOC1CCN(Cc2cc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)CC1
InChIInChI=1S/C30H35FN6O3/c1-39-23-7-10-36(11-8-23)18-22-17-20(3-5-25(22)37-12-14-40-15-13-37)26-28(31)35-29(32)27(34-26)21-2-4-24-19(16-21)6-9-33-30(24)38/h2-5,16-17,23H,6-15,18H2,1H3,(H2,32,35)(H,33,38)
InChIKeyBDECFTSTFRDCAW-UHFFFAOYSA-N
MW546.65 g/mol
LogP3.27
Rot. Bonds6

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

6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092296) has the molecular formula C30H35FN6O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092296
Molecular FormulaC30H35FN6O3
Molecular Weight546.65 g/mol
Exact Mass546.28
IUPAC Name6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOC1CCN(Cc2cc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)CC1
InChIInChI=1S/C30H35FN6O3/c1-39-23-7-10-36(11-8-23)18-22-17-20(3-5-25(22)37-12-14-40-15-13-37)26-28(31)35-29(32)27(34-26)21-2-4-24-19(16-21)6-9-33-30(24)38/h2-5,16-17,23H,6-15,18H2,1H3,(H2,32,35)(H,33,38)
InChIKeyBDECFTSTFRDCAW-UHFFFAOYSA-N
XLogP3.27
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-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-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092296) is 6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is COC1CCN(Cc2cc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)CC1.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BDECFTSTFRDCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-39-23-7-10-36(11-8-23)18-22-17-20(3-5-25(22)37-12-14-40-15-13-37)26-28(31)35-29(32)27(34-26)21-2-4-24-19(16-21)6-9-33-30(24)38/h2-5,16-17,23H,6-15,18H2,1H3,(H2,32,35)(H,33,38).
What are the key properties of 6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 546.65 g/mol, XLogP of 3.27, 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-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).