cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone

C21H23N3O4S — CID 131671247

IUPACcyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
SMILESO=C(C1CC1)N1CCC2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C21H23N3O4S/c25-20(16-8-9-16)23-12-10-21(14-23)15-24(13-17-5-3-4-11-22-17)29(26,27)19-7-2-1-6-18(19)28-21/h1-7,11,16H,8-10,12-15H2
InChIKeyRKEROZMGVBRBJP-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.05
Rot. Bonds3

About cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone

cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone (PubChem CID 131671247) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
PubChem CID131671247
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namecyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
SMILESO=C(C1CC1)N1CCC2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C21H23N3O4S/c25-20(16-8-9-16)23-12-10-21(14-23)15-24(13-17-5-3-4-11-22-17)29(26,27)19-7-2-1-6-18(19)28-21/h1-7,11,16H,8-10,12-15H2
InChIKeyRKEROZMGVBRBJP-UHFFFAOYSA-N
XLogP2.05
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]-pyrrolidin-1-ylmethanone
CID 131668777
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
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
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-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131908824
2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440719
cyclopropyl-[(3R,5S)-3-[methyl(pyridin-2-ylmethyl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 124818809
oxan-4-yl-[9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 133144937
formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 154913194
cyclopent-3-en-1-yl-[4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450797
[(3R)-oxolan-3-yl]-[4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450798
3-methyl-8-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 97275577

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone?
The IUPAC name of cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone (CID 131671247) is cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone.
What is the SMILES notation for cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone?
The canonical SMILES for cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone is O=C(C1CC1)N1CCC2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2.
What is the InChIKey of cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone?
The InChIKey is RKEROZMGVBRBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-20(16-8-9-16)23-12-10-21(14-23)15-24(13-17-5-3-4-11-22-17)29(26,27)19-7-2-1-6-18(19)28-21/h1-7,11,16H,8-10,12-15H2.
What are the key properties of cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone?
cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone has a molecular weight of 413.50 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone is sourced from PubChem (CID 131671247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).