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

C18H20N2O3S — CID 118738469

IUPAC4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2cccnc2OC(Cc2ccccc2)CN1CC1CC1
InChIInChI=1S/C18H20N2O3S/c21-24(22)17-7-4-10-19-18(17)23-16(11-14-5-2-1-3-6-14)13-20(24)12-15-8-9-15/h1-7,10,15-16H,8-9,11-13H2
InChIKeyLSGMNZZUOFUPPX-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.49
Rot. Bonds4

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

4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 118738469) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID118738469
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2cccnc2OC(Cc2ccccc2)CN1CC1CC1
InChIInChI=1S/C18H20N2O3S/c21-24(22)17-7-4-10-19-18(17)23-16(11-14-5-2-1-3-6-14)13-20(24)12-15-8-9-15/h1-7,10,15-16H,8-9,11-13H2
InChIKeyLSGMNZZUOFUPPX-UHFFFAOYSA-N
XLogP2.49
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of 4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 118738469) is 4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for 4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide is O=S1(=O)c2cccnc2OC(Cc2ccccc2)CN1CC1CC1.
What is the InChIKey of 4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is LSGMNZZUOFUPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-24(22)17-7-4-10-19-18(17)23-16(11-14-5-2-1-3-6-14)13-20(24)12-15-8-9-15/h1-7,10,15-16H,8-9,11-13H2.
What are the key properties of 4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide?
4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 344.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 118738469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).