(2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine

C36H37F2N3 — CID 145035896

IUPAC(2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine
SMILESC=C/C=C(C(\C)=C(/C)NC(=C)C1=c2cc(C(/C=C(\C=C)NC(=C)C3CCC3)=C/C)cc(F)c2=N1)/c1ccc(F)cc1
InChIInChI=1S/C36H37F2N3/c1-8-12-32(28-15-17-30(37)18-16-28)22(4)23(5)39-25(7)35-33-20-29(21-34(38)36(33)41-35)26(9-2)19-31(10-3)40-24(6)27-13-11-14-27/h8-10,12,15-21,27,39-40H,1,3,6-7,11,13-14H2,2,4-5H3/b23-22+,26-9+,31-19+,32-12+
InChIKeyKDLRWFULLHSOJZ-IJFFTWBSSA-N
MW549.71 g/mol
LogP7.75
Rot. Bonds12

About (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine

(2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine (PubChem CID 145035896) has the molecular formula C36H37F2N3 and a molecular weight of 549.71 g/mol. Its IUPAC name is (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine
PubChem CID145035896
Molecular FormulaC36H37F2N3
Molecular Weight549.71 g/mol
Exact Mass549.30
IUPAC Name(2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine
SMILESC=C/C=C(C(\C)=C(/C)NC(=C)C1=c2cc(C(/C=C(\C=C)NC(=C)C3CCC3)=C/C)cc(F)c2=N1)/c1ccc(F)cc1
InChIInChI=1S/C36H37F2N3/c1-8-12-32(28-15-17-30(37)18-16-28)22(4)23(5)39-25(7)35-33-20-29(21-34(38)36(33)41-35)26(9-2)19-31(10-3)40-24(6)27-13-11-14-27/h8-10,12,15-21,27,39-40H,1,3,6-7,11,13-14H2,2,4-5H3/b23-22+,26-9+,31-19+,32-12+
InChIKeyKDLRWFULLHSOJZ-IJFFTWBSSA-N
XLogP7.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine with MolForge

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Related Compounds

N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine
CID 143722054
(4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine
CID 145035274
(3Z,5Z)-N-[(3E,5Z)-3-(C,N-dimethylcarbonimidoyl)-6-(2-ethenyl-6-fluorophenyl)-5-fluorohepta-1,3,5-trien-2-yl]-2,3-dimethylocta-3,5,7-trien-4-amine
CID 172283613
(4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane
CID 145035273

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine (CID 145035896) is (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine is C=C/C=C(C(\C)=C(/C)NC(=C)C1=c2cc(C(/C=C(\C=C)NC(=C)C3CCC3)=C/C)cc(F)c2=N1)/c1ccc(F)cc1.
What is the InChIKey of (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine?
The InChIKey is KDLRWFULLHSOJZ-IJFFTWBSSA-N. The full InChI is InChI=1S/C36H37F2N3/c1-8-12-32(28-15-17-30(37)18-16-28)22(4)23(5)39-25(7)35-33-20-29(21-34(38)36(33)41-35)26(9-2)19-31(10-3)40-24(6)27-13-11-14-27/h8-10,12,15-21,27,39-40H,1,3,6-7,11,13-14H2,2,4-5H3/b23-22+,26-9+,31-19+,32-12+.
What are the key properties of (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine?
(2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine has a molecular weight of 549.71 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine is sourced from PubChem (CID 145035896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).