2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C25H24FN3O2S — CID 45370585

IUPAC2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCc1csc(NC(=O)C2c3ccccc3C(=O)N(c3ccccc3F)C23CCCCC3)n1
InChIInChI=1S/C25H24FN3O2S/c1-16-15-32-24(27-16)28-22(30)21-17-9-3-4-10-18(17)23(31)29(20-12-6-5-11-19(20)26)25(21)13-7-2-8-14-25/h3-6,9-12,15,21H,2,7-8,13-14H2,1H3,(H,27,28,30)
InChIKeySMXHVGFMSUGDBD-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.68
Rot. Bonds3

About 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 45370585) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID45370585
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCc1csc(NC(=O)C2c3ccccc3C(=O)N(c3ccccc3F)C23CCCCC3)n1
InChIInChI=1S/C25H24FN3O2S/c1-16-15-32-24(27-16)28-22(30)21-17-9-3-4-10-18(17)23(31)29(20-12-6-5-11-19(20)26)25(21)13-7-2-8-14-25/h3-6,9-12,15,21H,2,7-8,13-14H2,1H3,(H,27,28,30)
InChIKeySMXHVGFMSUGDBD-UHFFFAOYSA-N
XLogP5.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 45370585) is 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is Cc1csc(NC(=O)C2c3ccccc3C(=O)N(c3ccccc3F)C23CCCCC3)n1.
What is the InChIKey of 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is SMXHVGFMSUGDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-16-15-32-24(27-16)28-22(30)21-17-9-3-4-10-18(17)23(31)29(20-12-6-5-11-19(20)26)25(21)13-7-2-8-14-25/h3-6,9-12,15,21H,2,7-8,13-14H2,1H3,(H,27,28,30).
What are the key properties of 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 45370585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).