8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide

C18H20N2O2S — CID 146412944

IUPAC8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
SMILESCc1cnc2c(c1)S(=O)N(Cc1ccccc1C)CC1(CC1)O2
InChIInChI=1S/C18H20N2O2S/c1-13-9-16-17(19-10-13)22-18(7-8-18)12-20(23(16)21)11-15-6-4-3-5-14(15)2/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyVDIGPBSWYJGSGD-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.15
Rot. Bonds2

About 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide

8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide (PubChem CID 146412944) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide.

Molecular Properties

Compound Name8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
PubChem CID146412944
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
SMILESCc1cnc2c(c1)S(=O)N(Cc1ccccc1C)CC1(CC1)O2
InChIInChI=1S/C18H20N2O2S/c1-13-9-16-17(19-10-13)22-18(7-8-18)12-20(23(16)21)11-15-6-4-3-5-14(15)2/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyVDIGPBSWYJGSGD-UHFFFAOYSA-N
XLogP3.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The IUPAC name of 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide (CID 146412944) is 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide.
What is the SMILES notation for 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The canonical SMILES for 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide is Cc1cnc2c(c1)S(=O)N(Cc1ccccc1C)CC1(CC1)O2.
What is the InChIKey of 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The InChIKey is VDIGPBSWYJGSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-13-9-16-17(19-10-13)22-18(7-8-18)12-20(23(16)21)11-15-6-4-3-5-14(15)2/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide has a molecular weight of 328.44 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide is sourced from PubChem (CID 146412944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).