1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene

C23H30FN3O2 — CID 155741845

IUPAC1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene
SMILESC=CC1=C(C=C)CN(C(=O)CC(=O)N2CCN(C)CC2)CC1.Fc1ccccc1
InChIInChI=1S/C17H25N3O2.C6H5F/c1-4-14-6-7-20(13-15(14)5-2)17(22)12-16(21)19-10-8-18(3)9-11-19;7-6-4-2-1-3-5-6/h4-5H,1-2,6-13H2,3H3;1-5H
InChIKeyLRIRGWGNSZUOCB-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.88
Rot. Bonds4

About 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene

1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene (PubChem CID 155741845) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene.

Molecular Properties

Compound Name1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene
PubChem CID155741845
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene
SMILESC=CC1=C(C=C)CN(C(=O)CC(=O)N2CCN(C)CC2)CC1.Fc1ccccc1
InChIInChI=1S/C17H25N3O2.C6H5F/c1-4-14-6-7-20(13-15(14)5-2)17(22)12-16(21)19-10-8-18(3)9-11-19;7-6-4-2-1-3-5-6/h4-5H,1-2,6-13H2,3H3;1-5H
InChIKeyLRIRGWGNSZUOCB-UHFFFAOYSA-N
XLogP2.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene?
The IUPAC name of 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene (CID 155741845) is 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene.
What is the SMILES notation for 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene?
The canonical SMILES for 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene is C=CC1=C(C=C)CN(C(=O)CC(=O)N2CCN(C)CC2)CC1.Fc1ccccc1.
What is the InChIKey of 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene?
The InChIKey is LRIRGWGNSZUOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C6H5F/c1-4-14-6-7-20(13-15(14)5-2)17(22)12-16(21)19-10-8-18(3)9-11-19;7-6-4-2-1-3-5-6/h4-5H,1-2,6-13H2,3H3;1-5H.
What are the key properties of 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene?
1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene has a molecular weight of 399.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4-methylpiperazin-1-yl)propane-1,3-dione;fluorobenzene is sourced from PubChem (CID 155741845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).