2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)

C24H27F6N3O7S — CID 155852495

IUPAC2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CC2(CCN(Cc3ccccn3)C2)Oc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3S.2C2HF3O2/c1-16(2)23-15-20(26-18-8-3-4-9-19(18)27(23,24)25)10-12-22(14-20)13-17-7-5-6-11-21-17;2*3-2(4,5)1(6)7/h3-9,11,16H,10,12-15H2,1-2H3;2*(H,6,7)
InChIKeyLVXPMWXTBDHKCL-UHFFFAOYSA-N
MW615.55 g/mol
LogP3.78
Rot. Bonds3

About 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)

2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852495) has the molecular formula C24H27F6N3O7S and a molecular weight of 615.55 g/mol. Its IUPAC name is 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852495
Molecular FormulaC24H27F6N3O7S
Molecular Weight615.55 g/mol
Exact Mass615.15
IUPAC Name2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CC2(CCN(Cc3ccccn3)C2)Oc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3S.2C2HF3O2/c1-16(2)23-15-20(26-18-8-3-4-9-19(18)27(23,24)25)10-12-22(14-20)13-17-7-5-6-11-21-17;2*3-2(4,5)1(6)7/h3-9,11,16H,10,12-15H2,1-2H3;2*(H,6,7)
InChIKeyLVXPMWXTBDHKCL-UHFFFAOYSA-N
XLogP3.78
TPSA137.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155846755
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555
9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171695571
[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone
CID 131668777
N-methyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847773
cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
CID 131671247
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849181
9-(pyridin-2-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696570
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155825351
2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155834844

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155852495) is 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CC2(CCN(Cc3ccccn3)C2)Oc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LVXPMWXTBDHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.2C2HF3O2/c1-16(2)23-15-20(26-18-8-3-4-9-19(18)27(23,24)25)10-12-22(14-20)13-17-7-5-6-11-21-17;2*3-2(4,5)1(6)7/h3-9,11,16H,10,12-15H2,1-2H3;2*(H,6,7).
What are the key properties of 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 615.55 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).