(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile

C20H30FN3 — CID 146285710

IUPAC(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
SMILESCCCC/C(NC)=C(/C#N)C1=C(C)CCN(CC2=C(C)C(F)C2)C1
InChIInChI=1S/C20H30FN3/c1-5-6-7-20(23-4)17(11-22)18-13-24(9-8-14(18)2)12-16-10-19(21)15(16)3/h19,23H,5-10,12-13H2,1-4H3/b20-17+
InChIKeyZJIPZEPCSKGIFI-LVZFUZTISA-N
MW331.48 g/mol
LogP4.25
Rot. Bonds7

About (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile

(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile (PubChem CID 146285710) has the molecular formula C20H30FN3 and a molecular weight of 331.48 g/mol. Its IUPAC name is (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
PubChem CID146285710
Molecular FormulaC20H30FN3
Molecular Weight331.48 g/mol
Exact Mass331.24
IUPAC Name(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
SMILESCCCC/C(NC)=C(/C#N)C1=C(C)CCN(CC2=C(C)C(F)C2)C1
InChIInChI=1S/C20H30FN3/c1-5-6-7-20(23-4)17(11-22)18-13-24(9-8-14(18)2)12-16-10-19(21)15(16)3/h19,23H,5-10,12-13H2,1-4H3/b20-17+
InChIKeyZJIPZEPCSKGIFI-LVZFUZTISA-N
XLogP4.25
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
The IUPAC name of (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile (CID 146285710) is (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
The canonical SMILES for (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile is CCCC/C(NC)=C(/C#N)C1=C(C)CCN(CC2=C(C)C(F)C2)C1.
What is the InChIKey of (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
The InChIKey is ZJIPZEPCSKGIFI-LVZFUZTISA-N. The full InChI is InChI=1S/C20H30FN3/c1-5-6-7-20(23-4)17(11-22)18-13-24(9-8-14(18)2)12-16-10-19(21)15(16)3/h19,23H,5-10,12-13H2,1-4H3/b20-17+.
What are the key properties of (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
(Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile has a molecular weight of 331.48 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile is sourced from PubChem (CID 146285710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).