(7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C16H15F2N3O3 — CID 124729264

IUPAC(7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C[C@H](N2C(=O)[C@@H]3CCCN3C2=O)CN1c1c(F)cccc1F
InChIInChI=1S/C16H15F2N3O3/c17-10-3-1-4-11(18)14(10)20-8-9(7-13(20)22)21-15(23)12-5-2-6-19(12)16(21)24/h1,3-4,9,12H,2,5-8H2/t9-,12-/m0/s1
InChIKeyFYICSBUBHBMAAH-CABZTGNLSA-N
MW335.31 g/mol
LogP1.50
Rot. Bonds2

About (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124729264) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124729264
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name(7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C[C@H](N2C(=O)[C@@H]3CCCN3C2=O)CN1c1c(F)cccc1F
InChIInChI=1S/C16H15F2N3O3/c17-10-3-1-4-11(18)14(10)20-8-9(7-13(20)22)21-15(23)12-5-2-6-19(12)16(21)24/h1,3-4,9,12H,2,5-8H2/t9-,12-/m0/s1
InChIKeyFYICSBUBHBMAAH-CABZTGNLSA-N
XLogP1.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124883542
2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944389
(7aS)-2-cyclopropyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 130622288
2-(2,3-difluorophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944835
(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124889829
2-(2-fluorophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944245
4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one
CID 113192284
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42946430
(7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124918139
2-[2-(4-fluorophenyl)cyclopentyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 119033802
2-(2,6-difluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931182
(7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 119033791

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 124729264) is (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C[C@H](N2C(=O)[C@@H]3CCCN3C2=O)CN1c1c(F)cccc1F.
What is the InChIKey of (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is FYICSBUBHBMAAH-CABZTGNLSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c17-10-3-1-4-11(18)14(10)20-8-9(7-13(20)22)21-15(23)12-5-2-6-19(12)16(21)24/h1,3-4,9,12H,2,5-8H2/t9-,12-/m0/s1.
What are the key properties of (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 335.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 124729264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).