3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione

C20H28FN2O3+ — CID 175631269

IUPAC3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione
SMILESCCCC/C(F)=C1/CCC2C[N+]2(C2CCC(=O)NC2=O)C(=O)C1=C(C)C
InChIInChI=1S/C20H27FN2O3/c1-4-5-6-15(21)14-8-7-13-11-23(13,20(26)18(14)12(2)3)16-9-10-17(24)22-19(16)25/h13,16H,4-11H2,1-3H3/p+1/b15-14+
InChIKeyBMAXCCCZIWKIHX-CCEZHUSRSA-O
MW363.45 g/mol
LogP3.06
Rot. Bonds4

About 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione

3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione (PubChem CID 175631269) has the molecular formula C20H28FN2O3+ and a molecular weight of 363.45 g/mol. Its IUPAC name is 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione
PubChem CID175631269
Molecular FormulaC20H28FN2O3+
Molecular Weight363.45 g/mol
Exact Mass363.21
IUPAC Name3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione
SMILESCCCC/C(F)=C1/CCC2C[N+]2(C2CCC(=O)NC2=O)C(=O)C1=C(C)C
InChIInChI=1S/C20H27FN2O3/c1-4-5-6-15(21)14-8-7-13-11-23(13,20(26)18(14)12(2)3)16-9-10-17(24)22-19(16)25/h13,16H,4-11H2,1-3H3/p+1/b15-14+
InChIKeyBMAXCCCZIWKIHX-CCEZHUSRSA-O
XLogP3.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
CID 171847130
3-(7,10-Difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 175630831
3-[(3Z,4E)-3-(1-fluoroethylidene)-4-(methoxymethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
CID 175630958
(2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium
CID 175630960
3-(9,10-Difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 175631266
3-(11-Amino-9,13-difluoro-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
CID 175631543

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione (CID 175631269) is 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione is CCCC/C(F)=C1/CCC2C[N+]2(C2CCC(=O)NC2=O)C(=O)C1=C(C)C.
What is the InChIKey of 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione?
The InChIKey is BMAXCCCZIWKIHX-CCEZHUSRSA-O. The full InChI is InChI=1S/C20H27FN2O3/c1-4-5-6-15(21)14-8-7-13-11-23(13,20(26)18(14)12(2)3)16-9-10-17(24)22-19(16)25/h13,16H,4-11H2,1-3H3/p+1/b15-14+.
What are the key properties of 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione?
3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione has a molecular weight of 363.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175631269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).