(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C16H13Cl2FN2O3 — CID 110193056

IUPAC(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC#CC(C)Oc1cc(N2C(=O)[C@@H]3C[C@H](Cl)CN3C2=O)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O3/c1-3-8(2)24-14-6-12(11(19)5-10(14)18)21-15(22)13-4-9(17)7-20(13)16(21)23/h1,5-6,8-9,13H,4,7H2,2H3/t8?,9-,13-/m0/s1
InChIKeyMGHAKUOEIMUNKU-JDRUZZMFSA-N
MW371.20 g/mol
LogP3.03
Rot. Bonds3

About (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 110193056) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID110193056
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Name(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC#CC(C)Oc1cc(N2C(=O)[C@@H]3C[C@H](Cl)CN3C2=O)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O3/c1-3-8(2)24-14-6-12(11(19)5-10(14)18)21-15(22)13-4-9(17)7-20(13)16(21)23/h1,5-6,8-9,13H,4,7H2,2H3/t8?,9-,13-/m0/s1
InChIKeyMGHAKUOEIMUNKU-JDRUZZMFSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
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(5R)-2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 110188976
2-(4-chloro-2-fluoro-5-methoxyphenyl)-6,8-dimethyl-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]oxazine-1,3-dione
CID 14255156
2-(4-chloro-2-fluoro-5-methoxyphenyl)-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 70420787
2-[4-chloro-2-fluoro-5-(methoxymethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
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CID 175547605
(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 110193056) is (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is C#CC(C)Oc1cc(N2C(=O)[C@@H]3C[C@H](Cl)CN3C2=O)c(F)cc1Cl.
What is the InChIKey of (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is MGHAKUOEIMUNKU-JDRUZZMFSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/c1-3-8(2)24-14-6-12(11(19)5-10(14)18)21-15(22)13-4-9(17)7-20(13)16(21)23/h1,5-6,8-9,13H,4,7H2,2H3/t8?,9-,13-/m0/s1.
What are the key properties of (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 371.20 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 110193056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).