3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile

C21H18F2N2O2 — CID 70284019

IUPAC3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile
SMILESN#Cc1cccc(F)c1Oc1ccc(F)c2c1C1(CCCCC1)NC(=O)C2
InChIInChI=1S/C21H18F2N2O2/c22-15-7-8-17(27-20-13(12-24)5-4-6-16(20)23)19-14(15)11-18(26)25-21(19)9-2-1-3-10-21/h4-8H,1-3,9-11H2,(H,25,26)
InChIKeyDYBZOSOGHLVSIG-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.46
Rot. Bonds2

About 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile

3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile (PubChem CID 70284019) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile
PubChem CID70284019
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile
SMILESN#Cc1cccc(F)c1Oc1ccc(F)c2c1C1(CCCCC1)NC(=O)C2
InChIInChI=1S/C21H18F2N2O2/c22-15-7-8-17(27-20-13(12-24)5-4-6-16(20)23)19-14(15)11-18(26)25-21(19)9-2-1-3-10-21/h4-8H,1-3,9-11H2,(H,25,26)
InChIKeyDYBZOSOGHLVSIG-UHFFFAOYSA-N
XLogP4.46
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile?
The IUPAC name of 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile (CID 70284019) is 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile.
What is the SMILES notation for 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile?
The canonical SMILES for 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile is N#Cc1cccc(F)c1Oc1ccc(F)c2c1C1(CCCCC1)NC(=O)C2.
What is the InChIKey of 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile?
The InChIKey is DYBZOSOGHLVSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c22-15-7-8-17(27-20-13(12-24)5-4-6-16(20)23)19-14(15)11-18(26)25-21(19)9-2-1-3-10-21/h4-8H,1-3,9-11H2,(H,25,26).
What are the key properties of 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile?
3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile has a molecular weight of 368.38 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile is sourced from PubChem (CID 70284019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).