(3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

C19H17FN4O — CID 58464062

IUPAC(3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3cccc(F)c3)nn2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C19H17FN4O/c1-23-16-6-3-7-17(16)24(19(23)25)18-11-10-15(21-22-18)9-8-13-4-2-5-14(20)12-13/h2,4-5,10-12,16-17H,3,6-7H2,1H3/t16-,17+/m0/s1
InChIKeyBCKXFFAUCKSSEW-DLBZAZTESA-N
MW336.37 g/mol
LogP2.81
Rot. Bonds1

About (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one

(3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (PubChem CID 58464062) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
PubChem CID58464062
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name(3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3cccc(F)c3)nn2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C19H17FN4O/c1-23-16-6-3-7-17(16)24(19(23)25)18-11-10-15(21-22-18)9-8-13-4-2-5-14(20)12-13/h2,4-5,10-12,16-17H,3,6-7H2,1H3/t16-,17+/m0/s1
InChIKeyBCKXFFAUCKSSEW-DLBZAZTESA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The IUPAC name of (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one (CID 58464062) is (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The canonical SMILES for (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is CN1C(=O)N(c2ccc(C#Cc3cccc(F)c3)nn2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
The InChIKey is BCKXFFAUCKSSEW-DLBZAZTESA-N. The full InChI is InChI=1S/C19H17FN4O/c1-23-16-6-3-7-17(16)24(19(23)25)18-11-10-15(21-22-18)9-8-13-4-2-5-14(20)12-13/h2,4-5,10-12,16-17H,3,6-7H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one?
(3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one has a molecular weight of 336.37 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[6-[2-(3-fluorophenyl)ethynyl]pyridazin-3-yl]-1-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one is sourced from PubChem (CID 58464062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).