ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione

C19H32FN3O2 — CID 170625588

IUPACethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione
SMILESCC.CC.O=C1CCC(C2=CC(F)C(N3CCNCC3)C=C2)C(=O)N1
InChIInChI=1S/C15H20FN3O2.2C2H6/c16-12-9-10(11-2-4-14(20)18-15(11)21)1-3-13(12)19-7-5-17-6-8-19;2*1-2/h1,3,9,11-13,17H,2,4-8H2,(H,18,20,21);2*1-2H3
InChIKeyIBCZVPVUKBEXCH-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.20
Rot. Bonds2

About ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione

ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione (PubChem CID 170625588) has the molecular formula C19H32FN3O2 and a molecular weight of 353.48 g/mol. Its IUPAC name is ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Nameethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione
PubChem CID170625588
Molecular FormulaC19H32FN3O2
Molecular Weight353.48 g/mol
Exact Mass353.25
IUPAC Nameethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione
SMILESCC.CC.O=C1CCC(C2=CC(F)C(N3CCNCC3)C=C2)C(=O)N1
InChIInChI=1S/C15H20FN3O2.2C2H6/c16-12-9-10(11-2-4-14(20)18-15(11)21)1-3-13(12)19-7-5-17-6-8-19;2*1-2/h1,3,9,11-13,17H,2,4-8H2,(H,18,20,21);2*1-2H3
InChIKeyIBCZVPVUKBEXCH-UHFFFAOYSA-N
XLogP2.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione?
The IUPAC name of ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione (CID 170625588) is ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione.
What is the SMILES notation for ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione?
The canonical SMILES for ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione is CC.CC.O=C1CCC(C2=CC(F)C(N3CCNCC3)C=C2)C(=O)N1.
What is the InChIKey of ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione?
The InChIKey is IBCZVPVUKBEXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2.2C2H6/c16-12-9-10(11-2-4-14(20)18-15(11)21)1-3-13(12)19-7-5-17-6-8-19;2*1-2/h1,3,9,11-13,17H,2,4-8H2,(H,18,20,21);2*1-2H3.
What are the key properties of ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione?
ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione has a molecular weight of 353.48 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-fluoro-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 170625588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).