1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C30H35FN2O3S — CID 172860091

IUPAC1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)c(F)cc3O2)CC1
InChIInChI=1S/C30H35FN2O3S/c1-29(2,3)33-16-13-30(14-17-33)12-11-24-18-26(27(31)19-28(24)36-30)23-9-7-22(8-10-23)20-37(34,35)21-25-6-4-5-15-32-25/h4-10,15,18-19H,11-14,16-17,20-21H2,1-3H3
InChIKeyZFRAADFOGQOLFT-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.96
Rot. Bonds5

About 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172860091) has the molecular formula C30H35FN2O3S and a molecular weight of 522.69 g/mol. Its IUPAC name is 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172860091
Molecular FormulaC30H35FN2O3S
Molecular Weight522.69 g/mol
Exact Mass522.24
IUPAC Name1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)c(F)cc3O2)CC1
InChIInChI=1S/C30H35FN2O3S/c1-29(2,3)33-16-13-30(14-17-33)12-11-24-18-26(27(31)19-28(24)36-30)23-9-7-22(8-10-23)20-37(34,35)21-25-6-4-5-15-32-25/h4-10,15,18-19H,11-14,16-17,20-21H2,1-3H3
InChIKeyZFRAADFOGQOLFT-UHFFFAOYSA-N
XLogP5.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172738250
6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172786610
1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081530
1'-tert-butyl-6-[2-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172706735
1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172800687
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172865503
1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172695405
(2R)-3-[[6-(1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-3-pyridinyl]methylsulfonyl]-2-methylpropan-1-ol
CID 152734153
1'-tert-butyl-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172808352
1'-tert-butyl-6-[4-[3-(3,3-difluoropyrrolidin-1-yl)propylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172727075
6-[4-(methylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172773635
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172714840

Frequently Asked Questions

What is the IUPAC name of 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172860091) is 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)c(F)cc3O2)CC1.
What is the InChIKey of 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is ZFRAADFOGQOLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3S/c1-29(2,3)33-16-13-30(14-17-33)12-11-24-18-26(27(31)19-28(24)36-30)23-9-7-22(8-10-23)20-37(34,35)21-25-6-4-5-15-32-25/h4-10,15,18-19H,11-14,16-17,20-21H2,1-3H3.
What are the key properties of 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 522.69 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172860091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).