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

C28H30FN5O2 — CID 166092491

IUPAC6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCOCC3)c(CN3CCC3)c2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C28H30FN5O2/c29-26-24(32-25(27(30)33-26)20-3-5-23-18(14-20)6-9-31-28(23)35)19-2-4-22(17-7-12-36-13-8-17)21(15-19)16-34-10-1-11-34/h2-5,14-15,17H,1,6-13,16H2,(H2,30,33)(H,31,35)
InChIKeyASGQGKVKDBWOPF-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.92
Rot. Bonds5

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

6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092491) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092491
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCOCC3)c(CN3CCC3)c2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C28H30FN5O2/c29-26-24(32-25(27(30)33-26)20-3-5-23-18(14-20)6-9-31-28(23)35)19-2-4-22(17-7-12-36-13-8-17)21(15-19)16-34-10-1-11-34/h2-5,14-15,17H,1,6-13,16H2,(H2,30,33)(H,31,35)
InChIKeyASGQGKVKDBWOPF-UHFFFAOYSA-N
XLogP3.92
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 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) is 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-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-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(C3CCOCC3)c(CN3CCC3)c2)nc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ASGQGKVKDBWOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-26-24(32-25(27(30)33-26)20-3-5-23-18(14-20)6-9-31-28(23)35)19-2-4-22(17-7-12-36-13-8-17)21(15-19)16-34-10-1-11-34/h2-5,14-15,17H,1,6-13,16H2,(H2,30,33)(H,31,35).
What are the key properties of 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 487.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).