6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C24H28FNO4S — CID 100759482

IUPAC6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3F)CC1)O2
InChIInChI=1S/C24H28FNO4S/c1-23(2,3)18-8-9-22-19(14-18)21(27)15-24(30-22)10-12-26(13-11-24)31(28,29)16-17-6-4-5-7-20(17)25/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyZVXODFLUBICIIF-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.45
Rot. Bonds3

About 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100759482) has the molecular formula C24H28FNO4S and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100759482
Molecular FormulaC24H28FNO4S
Molecular Weight445.56 g/mol
Exact Mass445.17
IUPAC Name6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3F)CC1)O2
InChIInChI=1S/C24H28FNO4S/c1-23(2,3)18-8-9-22-19(14-18)21(27)15-24(30-22)10-12-26(13-11-24)31(28,29)16-17-6-4-5-7-20(17)25/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyZVXODFLUBICIIF-UHFFFAOYSA-N
XLogP4.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 100759482) is 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is CC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3F)CC1)O2.
What is the InChIKey of 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ZVXODFLUBICIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4S/c1-23(2,3)18-8-9-22-19(14-18)21(27)15-24(30-22)10-12-26(13-11-24)31(28,29)16-17-6-4-5-7-20(17)25/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 445.56 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1'-[(2-fluorophenyl)methylsulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100759482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).