3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one

C23H24FN3O — CID 67881250

IUPAC3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
SMILESCn1nc(C(=O)C=CC2CCN(Cc3cccc(F)c3)CC2)c2ccccc21
InChIInChI=1S/C23H24FN3O/c1-26-21-8-3-2-7-20(21)23(25-26)22(28)10-9-17-11-13-27(14-12-17)16-18-5-4-6-19(24)15-18/h2-10,15,17H,11-14,16H2,1H3
InChIKeyZWQKDILJKFSXPX-UHFFFAOYSA-N
MW377.46 g/mol
LogP4.36
Rot. Bonds5

About 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one

3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one (PubChem CID 67881250) has the molecular formula C23H24FN3O and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
PubChem CID67881250
Molecular FormulaC23H24FN3O
Molecular Weight377.46 g/mol
Exact Mass377.19
IUPAC Name3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
SMILESCn1nc(C(=O)C=CC2CCN(Cc3cccc(F)c3)CC2)c2ccccc21
InChIInChI=1S/C23H24FN3O/c1-26-21-8-3-2-7-20(21)23(25-26)22(28)10-9-17-11-13-27(14-12-17)16-18-5-4-6-19(24)15-18/h2-10,15,17H,11-14,16H2,1H3
InChIKeyZWQKDILJKFSXPX-UHFFFAOYSA-N
XLogP4.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one (CID 67881250) is 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one is Cn1nc(C(=O)C=CC2CCN(Cc3cccc(F)c3)CC2)c2ccccc21.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one?
The InChIKey is ZWQKDILJKFSXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O/c1-26-21-8-3-2-7-20(21)23(25-26)22(28)10-9-17-11-13-27(14-12-17)16-18-5-4-6-19(24)15-18/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one?
3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one has a molecular weight of 377.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 67881250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).