(4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione

C14H15FN2O2 — CID 118624236

IUPAC(4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione
SMILESO=C1CC(=O)N(Cc2cccc(F)c2)N2CCC[C@H]12
InChIInChI=1S/C14H15FN2O2/c15-11-4-1-3-10(7-11)9-17-14(19)8-13(18)12-5-2-6-16(12)17/h1,3-4,7,12H,2,5-6,8-9H2/t12-/m1/s1
InChIKeyQVAXWXVFUVWSPB-GFCCVEGCSA-N
MW262.28 g/mol
LogP1.51
Rot. Bonds2

About (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione

(4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione (PubChem CID 118624236) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione.

Molecular Properties

Compound Name(4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione
PubChem CID118624236
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name(4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione
SMILESO=C1CC(=O)N(Cc2cccc(F)c2)N2CCC[C@H]12
InChIInChI=1S/C14H15FN2O2/c15-11-4-1-3-10(7-11)9-17-14(19)8-13(18)12-5-2-6-16(12)17/h1,3-4,7,12H,2,5-6,8-9H2/t12-/m1/s1
InChIKeyQVAXWXVFUVWSPB-GFCCVEGCSA-N
XLogP1.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione?
The IUPAC name of (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione (CID 118624236) is (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione.
What is the SMILES notation for (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione?
The canonical SMILES for (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione is O=C1CC(=O)N(Cc2cccc(F)c2)N2CCC[C@H]12.
What is the InChIKey of (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione?
The InChIKey is QVAXWXVFUVWSPB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15FN2O2/c15-11-4-1-3-10(7-11)9-17-14(19)8-13(18)12-5-2-6-16(12)17/h1,3-4,7,12H,2,5-6,8-9H2/t12-/m1/s1.
What are the key properties of (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione?
(4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione has a molecular weight of 262.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-[(3-fluorophenyl)methyl]-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-2,4-dione is sourced from PubChem (CID 118624236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).