1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone

C21H27N3O3S — CID 139306671

IUPAC1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone
SMILESO=C(CC1CCCOC1)N1CC2=C(CN(Sc3ccc4c(c3)NCCO4)C2)C1
InChIInChI=1S/C21H27N3O3S/c25-21(8-15-2-1-6-26-14-15)23-10-16-12-24(13-17(16)11-23)28-18-3-4-20-19(9-18)22-5-7-27-20/h3-4,9,15,22H,1-2,5-8,10-14H2
InChIKeyUQOJLNRMUJGEPL-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.77
Rot. Bonds4

About 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone

1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone (PubChem CID 139306671) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone
PubChem CID139306671
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone
SMILESO=C(CC1CCCOC1)N1CC2=C(CN(Sc3ccc4c(c3)NCCO4)C2)C1
InChIInChI=1S/C21H27N3O3S/c25-21(8-15-2-1-6-26-14-15)23-10-16-12-24(13-17(16)11-23)28-18-3-4-20-19(9-18)22-5-7-27-20/h3-4,9,15,22H,1-2,5-8,10-14H2
InChIKeyUQOJLNRMUJGEPL-UHFFFAOYSA-N
XLogP2.77
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone?
The IUPAC name of 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone (CID 139306671) is 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone.
What is the SMILES notation for 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone?
The canonical SMILES for 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone is O=C(CC1CCCOC1)N1CC2=C(CN(Sc3ccc4c(c3)NCCO4)C2)C1.
What is the InChIKey of 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone?
The InChIKey is UQOJLNRMUJGEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c25-21(8-15-2-1-6-26-14-15)23-10-16-12-24(13-17(16)11-23)28-18-3-4-20-19(9-18)22-5-7-27-20/h3-4,9,15,22H,1-2,5-8,10-14H2.
What are the key properties of 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone?
1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone has a molecular weight of 401.53 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-3-yl)ethanone is sourced from PubChem (CID 139306671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).