[1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C25H28FN3O4S — CID 146530151

IUPAC[1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCN1CCOc2ccc(S(=O)(=O)N3CC4CN(C(=O)C5(c6cccc(F)c6)CC5)CC4C3)cc21
InChIInChI=1S/C25H28FN3O4S/c1-27-9-10-33-23-6-5-21(12-22(23)27)34(31,32)29-15-17-13-28(14-18(17)16-29)24(30)25(7-8-25)19-3-2-4-20(26)11-19/h2-6,11-12,17-18H,7-10,13-16H2,1H3
InChIKeyFYNIUBHPFBBAJI-UHFFFAOYSA-N
MW485.58 g/mol
LogP2.46
Rot. Bonds4

About [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

[1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 146530151) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
PubChem CID146530151
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC Name[1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCN1CCOc2ccc(S(=O)(=O)N3CC4CN(C(=O)C5(c6cccc(F)c6)CC5)CC4C3)cc21
InChIInChI=1S/C25H28FN3O4S/c1-27-9-10-33-23-6-5-21(12-22(23)27)34(31,32)29-15-17-13-28(14-18(17)16-29)24(30)25(7-8-25)19-3-2-4-20(26)11-19/h2-6,11-12,17-18H,7-10,13-16H2,1H3
InChIKeyFYNIUBHPFBBAJI-UHFFFAOYSA-N
XLogP2.46
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone with MolForge

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Related Compounds

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120658609
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholine-2-carboxylic acid
CID 125150565
[1-(3-fluorophenyl)cyclopentyl]-morpholin-4-ylmethanone
CID 112762933
[1-(3-fluorophenyl)cyclopropyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561853
2-[(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133780
(3,5-dimethylpiperidin-1-yl)-[1-(3-fluorophenyl)cyclopentyl]methanone
CID 55341968
1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-4-yl)ethanone
CID 146530488
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
CID 120659893
[4-(3-fluorophenyl)oxan-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396200
[1-(3-fluorophenyl)cyclobutyl]-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97077217

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The IUPAC name of [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 146530151) is [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.
What is the SMILES notation for [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The canonical SMILES for [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is CN1CCOc2ccc(S(=O)(=O)N3CC4CN(C(=O)C5(c6cccc(F)c6)CC5)CC4C3)cc21.
What is the InChIKey of [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The InChIKey is FYNIUBHPFBBAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-27-9-10-33-23-6-5-21(12-22(23)27)34(31,32)29-15-17-13-28(14-18(17)16-29)24(30)25(7-8-25)19-3-2-4-20(26)11-19/h2-6,11-12,17-18H,7-10,13-16H2,1H3.
What are the key properties of [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
[1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 485.58 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 146530151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).