1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone

C24H25F2N3O3S — CID 146530315

IUPAC1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCN1CCOc2ccc(CC(=O)N3CC4=C(CN(Sc5ccc(OC(F)F)cc5)C4)C3)cc21
InChIInChI=1S/C24H25F2N3O3S/c1-27-8-9-31-22-7-2-16(10-21(22)27)11-23(30)28-12-17-14-29(15-18(17)13-28)33-20-5-3-19(4-6-20)32-24(25)26/h2-7,10,24H,8-9,11-15H2,1H3
InChIKeyUUFVIRKWEMRLPU-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.82
Rot. Bonds6

About 1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone

1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone (PubChem CID 146530315) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone.

Molecular Properties

Compound Name1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
PubChem CID146530315
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCN1CCOc2ccc(CC(=O)N3CC4=C(CN(Sc5ccc(OC(F)F)cc5)C4)C3)cc21
InChIInChI=1S/C24H25F2N3O3S/c1-27-8-9-31-22-7-2-16(10-21(22)27)11-23(30)28-12-17-14-29(15-18(17)13-28)33-20-5-3-19(4-6-20)32-24(25)26/h2-7,10,24H,8-9,11-15H2,1H3
InChIKeyUUFVIRKWEMRLPU-UHFFFAOYSA-N
XLogP3.82
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.82
H-Bond Donors ≤ 50
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-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The IUPAC name of 1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone (CID 146530315) is 1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone.
What is the SMILES notation for 1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The canonical SMILES for 1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone is CN1CCOc2ccc(CC(=O)N3CC4=C(CN(Sc5ccc(OC(F)F)cc5)C4)C3)cc21.
What is the InChIKey of 1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The InChIKey is UUFVIRKWEMRLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/c1-27-8-9-31-22-7-2-16(10-21(22)27)11-23(30)28-12-17-14-29(15-18(17)13-28)33-20-5-3-19(4-6-20)32-24(25)26/h2-7,10,24H,8-9,11-15H2,1H3.
What are the key properties of 1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone has a molecular weight of 473.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone is sourced from PubChem (CID 146530315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).