6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C26H26F2N6O2 — CID 166092283

IUPAC6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCN(C4COC4)CC3)cc2)nc1-c1cc2c(cc1F)C(=O)NCC2
InChIInChI=1S/C26H26F2N6O2/c27-21-12-19-16(5-6-30-26(19)35)11-20(21)23-25(29)32-24(28)22(31-23)15-1-3-17(4-2-15)33-7-9-34(10-8-33)18-13-36-14-18/h1-4,11-12,18H,5-10,13-14H2,(H2,29,32)(H,30,35)
InChIKeyBSYUHZMDPIPCFN-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.48
Rot. Bonds4

About 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092283) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092283
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCN(C4COC4)CC3)cc2)nc1-c1cc2c(cc1F)C(=O)NCC2
InChIInChI=1S/C26H26F2N6O2/c27-21-12-19-16(5-6-30-26(19)35)11-20(21)23-25(29)32-24(28)22(31-23)15-1-3-17(4-2-15)33-7-9-34(10-8-33)18-13-36-14-18/h1-4,11-12,18H,5-10,13-14H2,(H2,29,32)(H,30,35)
InChIKeyBSYUHZMDPIPCFN-UHFFFAOYSA-N
XLogP2.48
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-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-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092283) is 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCN(C4COC4)CC3)cc2)nc1-c1cc2c(cc1F)C(=O)NCC2.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BSYUHZMDPIPCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c27-21-12-19-16(5-6-30-26(19)35)11-20(21)23-25(29)32-24(28)22(31-23)15-1-3-17(4-2-15)33-7-9-34(10-8-33)18-13-36-14-18/h1-4,11-12,18H,5-10,13-14H2,(H2,29,32)(H,30,35).
What are the key properties of 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 492.53 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-fluoro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).