5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane

C37H36ClF4N5O2 — CID 159313814

About 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane

5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane (PubChem CID 159313814) has the molecular formula C37H36ClF4N5O2 and a molecular weight of 694.17 g/mol. Its IUPAC name is 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane.

Molecular Properties

• Compound Name: 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane
• PubChem CID: 159313814
• Molecular Formula: C37H36ClF4N5O2
• Molecular Weight: 694.17 g/mol
• Exact Mass: 693.25
• IUPAC Name: 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane
• SMILES: FC1(F)CC2(CCCCC2)C1.N#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCC3(CC2)CC(F)(F)C3)c2ccncc2CC1=O
• InChI: InChI=1S/C18H17F2N3O.C10H5ClN2O.C9H14F2/c19-18(20)10-17(11-18)2-5-23(6-3-17)16-13-1-4-22-9-12(13)7-15(24)14(16)8-21;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;10-9(11)6-8(7-9)4-2-1-3-5-8/h1,4,9H,2-3,5-7,10-11H2;1-2,5H,3H2;1-7H2
• InChIKey: LCWNBNRELRVTSN-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 110.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.17
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane?

The IUPAC name of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane (CID 159313814) is 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane.

What is the SMILES notation for 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane?

The canonical SMILES for 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane is FC1(F)CC2(CCCCC2)C1.N#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCC3(CC2)CC(F)(F)C3)c2ccncc2CC1=O.

What is the InChIKey of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane?

The InChIKey is LCWNBNRELRVTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O.C10H5ClN2O.C9H14F2/c19-18(20)10-17(11-18)2-5-23(6-3-17)16-13-1-4-22-9-12(13)7-15(24)14(16)8-21;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;10-9(11)6-8(7-9)4-2-1-3-5-8/h1,4,9H,2-3,5-7,10-11H2;1-2,5H,3H2;1-7H2.

What are the key properties of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane?

5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane has a molecular weight of 694.17 g/mol, XLogP of 8.00, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane is sourced from PubChem (CID 159313814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).