5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine

C21H31FN2 — CID 130389473

IUPAC5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine
SMILESC/C=C\C1=C(/C(=C/CC)C(C)C)CN(C(C)C2=CC(F)=CNC2)C1
InChIInChI=1S/C21H31FN2/c1-6-8-17-13-24(14-21(17)20(9-7-2)15(3)4)16(5)18-10-19(22)12-23-11-18/h6,8-10,12,15-16,23H,7,11,13-14H2,1-5H3/b8-6-,20-9+
InChIKeyCLHGPSAKOFOFSD-KYEOXBRESA-N
MW330.49 g/mol
LogP4.90
Rot. Bonds6

About 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine

5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine (PubChem CID 130389473) has the molecular formula C21H31FN2 and a molecular weight of 330.49 g/mol. Its IUPAC name is 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine.

Molecular Properties

Compound Name5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine
PubChem CID130389473
Molecular FormulaC21H31FN2
Molecular Weight330.49 g/mol
Exact Mass330.25
IUPAC Name5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine
SMILESC/C=C\C1=C(/C(=C/CC)C(C)C)CN(C(C)C2=CC(F)=CNC2)C1
InChIInChI=1S/C21H31FN2/c1-6-8-17-13-24(14-21(17)20(9-7-2)15(3)4)16(5)18-10-19(22)12-23-11-18/h6,8-10,12,15-16,23H,7,11,13-14H2,1-5H3/b8-6-,20-9+
InChIKeyCLHGPSAKOFOFSD-KYEOXBRESA-N
XLogP4.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine?
The IUPAC name of 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine (CID 130389473) is 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine.
What is the SMILES notation for 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine?
The canonical SMILES for 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine is C/C=C\C1=C(/C(=C/CC)C(C)C)CN(C(C)C2=CC(F)=CNC2)C1.
What is the InChIKey of 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine?
The InChIKey is CLHGPSAKOFOFSD-KYEOXBRESA-N. The full InChI is InChI=1S/C21H31FN2/c1-6-8-17-13-24(14-21(17)20(9-7-2)15(3)4)16(5)18-10-19(22)12-23-11-18/h6,8-10,12,15-16,23H,7,11,13-14H2,1-5H3/b8-6-,20-9+.
What are the key properties of 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine?
5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine has a molecular weight of 330.49 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine is sourced from PubChem (CID 130389473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).