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

C28H30FN5O2 — CID 166092278

IUPAC6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCOCC3)c(C3CCCN3)c2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C28H30FN5O2/c29-26-24(33-25(27(30)34-26)18-4-6-21-17(14-18)7-11-32-28(21)35)19-3-5-20(16-8-12-36-13-9-16)22(15-19)23-2-1-10-31-23/h3-6,14-16,23,31H,1-2,7-13H2,(H2,30,34)(H,32,35)
InChIKeyVRIDYLOBGPSHAF-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.14
Rot. Bonds4

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

6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092278) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092278
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCOCC3)c(C3CCCN3)c2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C28H30FN5O2/c29-26-24(33-25(27(30)34-26)18-4-6-21-17(14-18)7-11-32-28(21)35)19-3-5-20(16-8-12-36-13-9-16)22(15-19)23-2-1-10-31-23/h3-6,14-16,23,31H,1-2,7-13H2,(H2,30,34)(H,32,35)
InChIKeyVRIDYLOBGPSHAF-UHFFFAOYSA-N
XLogP4.14
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092278) is 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(C3CCOCC3)c(C3CCCN3)c2)nc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is VRIDYLOBGPSHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-26-24(33-25(27(30)34-26)18-4-6-21-17(14-18)7-11-32-28(21)35)19-3-5-20(16-8-12-36-13-9-16)22(15-19)23-2-1-10-31-23/h3-6,14-16,23,31H,1-2,7-13H2,(H2,30,34)(H,32,35).
What are the key properties of 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 487.58 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-pyrrolidin-2-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).