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

C25H27F6N3O7S — CID 155846755

IUPAC1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccccc2OC2(CCN(C3CCC3)C2)CN1Cc1ccccn1
InChIInChI=1S/C21H25N3O3S.2C2HF3O2/c25-28(26)20-10-2-1-9-19(20)27-21(11-13-23(15-21)18-7-5-8-18)16-24(28)14-17-6-3-4-12-22-17;2*3-2(4,5)1(6)7/h1-4,6,9-10,12,18H,5,7-8,11,13-16H2;2*(H,6,7)
InChIKeyVIIYTUAPAJIBEV-UHFFFAOYSA-N
MW627.56 g/mol
LogP3.93
Rot. Bonds3

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

1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846755) has the molecular formula C25H27F6N3O7S and a molecular weight of 627.56 g/mol. Its IUPAC name is 1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846755
Molecular FormulaC25H27F6N3O7S
Molecular Weight627.56 g/mol
Exact Mass627.15
IUPAC Name1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccccc2OC2(CCN(C3CCC3)C2)CN1Cc1ccccn1
InChIInChI=1S/C21H25N3O3S.2C2HF3O2/c25-28(26)20-10-2-1-9-19(20)27-21(11-13-23(15-21)18-7-5-8-18)16-24(28)14-17-6-3-4-12-22-17;2*3-2(4,5)1(6)7/h1-4,6,9-10,12,18H,5,7-8,11,13-16H2;2*(H,6,7)
InChIKeyVIIYTUAPAJIBEV-UHFFFAOYSA-N
XLogP3.93
TPSA137.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
CID 131671247
[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone
CID 131668777
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
1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155836109
cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
CID 131668764
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
N-[[(5R,7R)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155852719
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
2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440719
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
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
4-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155840249

Frequently Asked Questions

What is the IUPAC name of 1'-cyclobutyl-2-(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 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) is 1'-cyclobutyl-2-(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 1'-cyclobutyl-2-(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 1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccccc2OC2(CCN(C3CCC3)C2)CN1Cc1ccccn1.
What is the InChIKey of 1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VIIYTUAPAJIBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S.2C2HF3O2/c25-28(26)20-10-2-1-9-19(20)27-21(11-13-23(15-21)18-7-5-8-18)16-24(28)14-17-6-3-4-12-22-17;2*3-2(4,5)1(6)7/h1-4,6,9-10,12,18H,5,7-8,11,13-16H2;2*(H,6,7).
What are the key properties of 1'-cyclobutyl-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)?
1'-cyclobutyl-2-(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 627.56 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclobutyl-2-(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 155846755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).