7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C16H19N3O6S — CID 20949435

IUPAC7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2N1
InChIInChI=1S/C16H19N3O6S/c20-14-10-15(21)18-13-9-11(1-2-12(13)17-14)26(22,23)19-5-3-16(4-6-19)24-7-8-25-16/h1-2,9H,3-8,10H2,(H,17,20)(H,18,21)
InChIKeyAVXXUWFJPQGWBA-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.49
Rot. Bonds2

About 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 20949435) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID20949435
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2N1
InChIInChI=1S/C16H19N3O6S/c20-14-10-15(21)18-13-9-11(1-2-12(13)17-14)26(22,23)19-5-3-16(4-6-19)24-7-8-25-16/h1-2,9H,3-8,10H2,(H,17,20)(H,18,21)
InChIKeyAVXXUWFJPQGWBA-UHFFFAOYSA-N
XLogP0.49
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-piperidin-1-ylsulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949437
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341336
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20876188
7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341334
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
8-(4-ethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3379058
7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341329
9-(3-chloro-4-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983
(3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 28819887
6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 163315554
5'-pyrrolidin-1-ylsulfonylspiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
CID 46834728
1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283552

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 20949435) is 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione is O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2N1.
What is the InChIKey of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is AVXXUWFJPQGWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c20-14-10-15(21)18-13-9-11(1-2-12(13)17-14)26(22,23)19-5-3-16(4-6-19)24-7-8-25-16/h1-2,9H,3-8,10H2,(H,17,20)(H,18,21).
What are the key properties of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 381.41 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 20949435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).