6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C28H29F2N5O3 — CID 166092851

IUPAC6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(OC3CCOCC3)c(CN3CCC3)c2)nc1-c1cc2c(cc1F)C(=O)NCC2
InChIInChI=1S/C28H29F2N5O3/c29-22-14-20-16(4-7-32-28(20)36)13-21(22)25-27(31)34-26(30)24(33-25)17-2-3-23(38-19-5-10-37-11-6-19)18(12-17)15-35-8-1-9-35/h2-3,12-14,19H,1,4-11,15H2,(H2,31,34)(H,32,36)
InChIKeyJVABXWKPFUFWLQ-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.72
Rot. Bonds6

About 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092851) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092851
Molecular FormulaC28H29F2N5O3
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(OC3CCOCC3)c(CN3CCC3)c2)nc1-c1cc2c(cc1F)C(=O)NCC2
InChIInChI=1S/C28H29F2N5O3/c29-22-14-20-16(4-7-32-28(20)36)13-21(22)25-27(31)34-26(30)24(33-25)17-2-3-23(38-19-5-10-37-11-6-19)18(12-17)15-35-8-1-9-35/h2-3,12-14,19H,1,4-11,15H2,(H2,31,34)(H,32,36)
InChIKeyJVABXWKPFUFWLQ-UHFFFAOYSA-N
XLogP3.72
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166092491
6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092633
6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166094695
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
6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092564
6-[2-amino-5-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093649
6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166092629
6-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092418
6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
CID 166092794
6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092780
6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092505
6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166094561

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092851) is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(OC3CCOCC3)c(CN3CCC3)c2)nc1-c1cc2c(cc1F)C(=O)NCC2.
What is the InChIKey of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is JVABXWKPFUFWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c29-22-14-20-16(4-7-32-28(20)36)13-21(22)25-27(31)34-26(30)24(33-25)17-2-3-23(38-19-5-10-37-11-6-19)18(12-17)15-35-8-1-9-35/h2-3,12-14,19H,1,4-11,15H2,(H2,31,34)(H,32,36).
What are the key properties of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 521.57 g/mol, XLogP of 3.72, 6 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-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).