5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one

C22H25N3O3S — CID 154995239

IUPAC5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(N3CCOc4cc(S(=O)C5CCCCC5)cnc43)ccc2C1=O
InChIInChI=1S/C22H25N3O3S/c1-24-14-15-11-16(7-8-19(15)22(24)26)25-9-10-28-20-12-18(13-23-21(20)25)29(27)17-5-3-2-4-6-17/h7-8,11-13,17H,2-6,9-10,14H2,1H3
InChIKeyUFFVEPWGGLOGLV-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.64
Rot. Bonds3

About 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one

5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one (PubChem CID 154995239) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one
PubChem CID154995239
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(N3CCOc4cc(S(=O)C5CCCCC5)cnc43)ccc2C1=O
InChIInChI=1S/C22H25N3O3S/c1-24-14-15-11-16(7-8-19(15)22(24)26)25-9-10-28-20-12-18(13-23-21(20)25)29(27)17-5-3-2-4-6-17/h7-8,11-13,17H,2-6,9-10,14H2,1H3
InChIKeyUFFVEPWGGLOGLV-UHFFFAOYSA-N
XLogP3.64
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one (CID 154995239) is 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one is CN1Cc2cc(N3CCOc4cc(S(=O)C5CCCCC5)cnc43)ccc2C1=O.
What is the InChIKey of 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one?
The InChIKey is UFFVEPWGGLOGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-24-14-15-11-16(7-8-19(15)22(24)26)25-9-10-28-20-12-18(13-23-21(20)25)29(27)17-5-3-2-4-6-17/h7-8,11-13,17H,2-6,9-10,14H2,1H3.
What are the key properties of 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one?
5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one has a molecular weight of 411.53 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-cyclohexylsulfinyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 154995239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).