2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

C18H20N2O4S — CID 118738472

IUPAC2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2cnccc2OC(COc2ccccc2)CN1CC1CC1
InChIInChI=1S/C18H20N2O4S/c21-25(22)18-10-19-9-8-17(18)24-16(12-20(25)11-14-6-7-14)13-23-15-4-2-1-3-5-15/h1-5,8-10,14,16H,6-7,11-13H2
InChIKeyHGEINIIXUBQNND-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.32
Rot. Bonds5

About 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 118738472) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID118738472
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2cnccc2OC(COc2ccccc2)CN1CC1CC1
InChIInChI=1S/C18H20N2O4S/c21-25(22)18-10-19-9-8-17(18)24-16(12-20(25)11-14-6-7-14)13-23-15-4-2-1-3-5-15/h1-5,8-10,14,16H,6-7,11-13H2
InChIKeyHGEINIIXUBQNND-UHFFFAOYSA-N
XLogP2.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 118738472) is 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is O=S1(=O)c2cnccc2OC(COc2ccccc2)CN1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is HGEINIIXUBQNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-25(22)18-10-19-9-8-17(18)24-16(12-20(25)11-14-6-7-14)13-23-15-4-2-1-3-5-15/h1-5,8-10,14,16H,6-7,11-13H2.
What are the key properties of 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 360.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 118738472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).