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

C27H31FN6O2 — CID 166092351

IUPAC6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(c2ccc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2CN(C)C)CCO1
InChIInChI=1S/C27H31FN6O2/c1-16-14-34(10-11-36-16)22-7-5-18(13-20(22)15-33(2)3)23-25(28)32-26(29)24(31-23)19-4-6-21-17(12-19)8-9-30-27(21)35/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H2,29,32)(H,30,35)/t16-/m1/s1
InChIKeyNKEFZDGGMZKPOH-MRXNPFEDSA-N
MW490.58 g/mol
LogP3.10
Rot. Bonds5

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

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092351) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092351
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(c2ccc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2CN(C)C)CCO1
InChIInChI=1S/C27H31FN6O2/c1-16-14-34(10-11-36-16)22-7-5-18(13-20(22)15-33(2)3)23-25(28)32-26(29)24(31-23)19-4-6-21-17(12-19)8-9-30-27(21)35/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H2,29,32)(H,30,35)/t16-/m1/s1
InChIKeyNKEFZDGGMZKPOH-MRXNPFEDSA-N
XLogP3.10
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-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-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092351) is 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is C[C@@H]1CN(c2ccc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2CN(C)C)CCO1.
What is the InChIKey of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NKEFZDGGMZKPOH-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-16-14-34(10-11-36-16)22-7-5-18(13-20(22)15-33(2)3)23-25(28)32-26(29)24(31-23)19-4-6-21-17(12-19)8-9-30-27(21)35/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H2,29,32)(H,30,35)/t16-/m1/s1.
What are the key properties of 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 490.58 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).