2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile

C18H17N3O2S — CID 146413044

IUPAC2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile
SMILESCc1cnc2c(c1)S(=O)N(Cc1ccccc1C#N)CC1(CC1)O2
InChIInChI=1S/C18H17N3O2S/c1-13-8-16-17(20-10-13)23-18(6-7-18)12-21(24(16)22)11-15-5-3-2-4-14(15)9-19/h2-5,8,10H,6-7,11-12H2,1H3
InChIKeyUNYFZFSDHXMNCP-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.71
Rot. Bonds2

About 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile

2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile (PubChem CID 146413044) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile
PubChem CID146413044
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile
SMILESCc1cnc2c(c1)S(=O)N(Cc1ccccc1C#N)CC1(CC1)O2
InChIInChI=1S/C18H17N3O2S/c1-13-8-16-17(20-10-13)23-18(6-7-18)12-21(24(16)22)11-15-5-3-2-4-14(15)9-19/h2-5,8,10H,6-7,11-12H2,1H3
InChIKeyUNYFZFSDHXMNCP-UHFFFAOYSA-N
XLogP2.71
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile (CID 146413044) is 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile is Cc1cnc2c(c1)S(=O)N(Cc1ccccc1C#N)CC1(CC1)O2.
What is the InChIKey of 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile?
The InChIKey is UNYFZFSDHXMNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13-8-16-17(20-10-13)23-18(6-7-18)12-21(24(16)22)11-15-5-3-2-4-14(15)9-19/h2-5,8,10H,6-7,11-12H2,1H3.
What are the key properties of 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile?
2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile has a molecular weight of 339.42 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]benzonitrile is sourced from PubChem (CID 146413044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).