(2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one

C21H35FN2O — CID 130216632

IUPAC(2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one
SMILESCC/C(C(=O)N1CCC(F)CC1)=C(C)\C=C(/C(C)CNC)C1CCC1
InChIInChI=1S/C21H35FN2O/c1-5-19(21(25)24-11-9-18(22)10-12-24)15(2)13-20(16(3)14-23-4)17-7-6-8-17/h13,16-18,23H,5-12,14H2,1-4H3/b19-15+,20-13+
InChIKeyDSCCNDOLFLUGMK-NJGVXCPTSA-N
MW350.52 g/mol
LogP4.26
Rot. Bonds7

About (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one

(2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one (PubChem CID 130216632) has the molecular formula C21H35FN2O and a molecular weight of 350.52 g/mol. Its IUPAC name is (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one
PubChem CID130216632
Molecular FormulaC21H35FN2O
Molecular Weight350.52 g/mol
Exact Mass350.27
IUPAC Name(2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one
SMILESCC/C(C(=O)N1CCC(F)CC1)=C(C)\C=C(/C(C)CNC)C1CCC1
InChIInChI=1S/C21H35FN2O/c1-5-19(21(25)24-11-9-18(22)10-12-24)15(2)13-20(16(3)14-23-4)17-7-6-8-17/h13,16-18,23H,5-12,14H2,1-4H3/b19-15+,20-13+
InChIKeyDSCCNDOLFLUGMK-NJGVXCPTSA-N
XLogP4.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one (CID 130216632) is (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one is CC/C(C(=O)N1CCC(F)CC1)=C(C)\C=C(/C(C)CNC)C1CCC1.
What is the InChIKey of (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one?
The InChIKey is DSCCNDOLFLUGMK-NJGVXCPTSA-N. The full InChI is InChI=1S/C21H35FN2O/c1-5-19(21(25)24-11-9-18(22)10-12-24)15(2)13-20(16(3)14-23-4)17-7-6-8-17/h13,16-18,23H,5-12,14H2,1-4H3/b19-15+,20-13+.
What are the key properties of (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one?
(2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one has a molecular weight of 350.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-cyclobutyl-2-ethyl-1-(4-fluoropiperidin-1-yl)-3,6-dimethyl-7-(methylamino)hepta-2,4-dien-1-one is sourced from PubChem (CID 130216632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).