6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C26H25FN4O2 — CID 166093598

IUPAC6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3C[C@H]4COC[C@H]4C3)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C26H25FN4O2/c27-24-22(15-1-4-20(5-2-15)31-11-18-13-33-14-19(18)12-31)10-23(25(28)30-24)16-3-6-21-17(9-16)7-8-29-26(21)32/h1-6,9-10,18-19H,7-8,11-14H2,(H2,28,30)(H,29,32)/t18-,19+
InChIKeyJPNCYUAZCXYIKG-KDURUIRLSA-N
MW444.51 g/mol
LogP3.51
Rot. Bonds3

About 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093598) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093598
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3C[C@H]4COC[C@H]4C3)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C26H25FN4O2/c27-24-22(15-1-4-20(5-2-15)31-11-18-13-33-14-19(18)12-31)10-23(25(28)30-24)16-3-6-21-17(9-16)7-8-29-26(21)32/h1-6,9-10,18-19H,7-8,11-14H2,(H2,28,30)(H,29,32)/t18-,19+
InChIKeyJPNCYUAZCXYIKG-KDURUIRLSA-N
XLogP3.51
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093598) is 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3C[C@H]4COC[C@H]4C3)cc2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is JPNCYUAZCXYIKG-KDURUIRLSA-N. The full InChI is InChI=1S/C26H25FN4O2/c27-24-22(15-1-4-20(5-2-15)31-11-18-13-33-14-19(18)12-31)10-23(25(28)30-24)16-3-6-21-17(9-16)7-8-29-26(21)32/h1-6,9-10,18-19H,7-8,11-14H2,(H2,28,30)(H,29,32)/t18-,19+.
What are the key properties of 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 444.51 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]phenyl]-2-amino-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).