3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one

C25H18Cl3F2N3O4S — CID 177239119

IUPAC3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one
SMILESCC(=O)N1CCOc2cc3c(cc21)CN(C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)C3
InChIInChI=1S/C25H18Cl3F2N3O4S/c1-12(34)33-5-6-37-18-8-14-11-32(10-13(14)7-17(18)33)24(36)21-19(9-20(25(28,29)30)31-23(21)35)38-22-15(26)3-2-4-16(22)27/h2-4,7-9H,5-6,10-11H2,1H3,(H,31,35)
InChIKeyKNABDLMYIRZCFB-UHFFFAOYSA-N
MW600.86 g/mol
LogP6.02
Rot. Bonds4

About 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one

3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one (PubChem CID 177239119) has the molecular formula C25H18Cl3F2N3O4S and a molecular weight of 600.86 g/mol. Its IUPAC name is 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one
PubChem CID177239119
Molecular FormulaC25H18Cl3F2N3O4S
Molecular Weight600.86 g/mol
Exact Mass599.01
IUPAC Name3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one
SMILESCC(=O)N1CCOc2cc3c(cc21)CN(C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)C3
InChIInChI=1S/C25H18Cl3F2N3O4S/c1-12(34)33-5-6-37-18-8-14-11-32(10-13(14)7-17(18)33)24(36)21-19(9-20(25(28,29)30)31-23(21)35)38-22-15(26)3-2-4-16(22)27/h2-4,7-9H,5-6,10-11H2,1H3,(H,31,35)
InChIKeyKNABDLMYIRZCFB-UHFFFAOYSA-N
XLogP6.02
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.86
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one?
The IUPAC name of 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one (CID 177239119) is 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one?
The canonical SMILES for 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one is CC(=O)N1CCOc2cc3c(cc21)CN(C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)C3.
What is the InChIKey of 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one?
The InChIKey is KNABDLMYIRZCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3F2N3O4S/c1-12(34)33-5-6-37-18-8-14-11-32(10-13(14)7-17(18)33)24(36)21-19(9-20(25(28,29)30)31-23(21)35)38-22-15(26)3-2-4-16(22)27/h2-4,7-9H,5-6,10-11H2,1H3,(H,31,35).
What are the key properties of 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one?
3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one has a molecular weight of 600.86 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2,3,6,8-tetrahydropyrrolo[3,4-g][1,4]benzoxazine-7-carbonyl)-6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 177239119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).