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

C17H18N2O2S — CID 146413288

IUPAC2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
SMILESCc1ccccc1CN1CC2(CC2)Oc2ncccc2S1=O
InChIInChI=1S/C17H18N2O2S/c1-13-5-2-3-6-14(13)11-19-12-17(8-9-17)21-16-15(22(19)20)7-4-10-18-16/h2-7,10H,8-9,11-12H2,1H3
InChIKeyWYLYQEYIULZGLK-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.84
Rot. Bonds2

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

2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide (PubChem CID 146413288) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
PubChem CID146413288
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide
SMILESCc1ccccc1CN1CC2(CC2)Oc2ncccc2S1=O
InChIInChI=1S/C17H18N2O2S/c1-13-5-2-3-6-14(13)11-19-12-17(8-9-17)21-16-15(22(19)20)7-4-10-18-16/h2-7,10H,8-9,11-12H2,1H3
InChIKeyWYLYQEYIULZGLK-UHFFFAOYSA-N
XLogP2.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The IUPAC name of 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide (CID 146413288) is 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 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The canonical SMILES for 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide is Cc1ccccc1CN1CC2(CC2)Oc2ncccc2S1=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
The InChIKey is WYLYQEYIULZGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-13-5-2-3-6-14(13)11-19-12-17(8-9-17)21-16-15(22(19)20)7-4-10-18-16/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide?
2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide has a molecular weight of 314.41 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane] 1-oxide is sourced from PubChem (CID 146413288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).