4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide

C24H30BrFN3OP — CID 177354182

IUPAC4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide
SMILESC=C(/C=C(\C)CN1CC=C(c2c(F)cc(C(=O)N(C)C)cc2P)CC1)/C(Br)=C\C=N\C
InChIInChI=1S/C24H30BrFN3OP/c1-16(12-17(2)20(25)6-9-27-3)15-29-10-7-18(8-11-29)23-21(26)13-19(14-22(23)31)24(30)28(4)5/h6-7,9,12-14H,2,8,10-11,15,31H2,1,3-5H3/b16-12+,20-6+,27-9+
InChIKeyKWZRCSAWYQDFBB-VIAPHLSPSA-N
MW506.40 g/mol
LogP4.60
Rot. Bonds7

About 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide

4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide (PubChem CID 177354182) has the molecular formula C24H30BrFN3OP and a molecular weight of 506.40 g/mol. Its IUPAC name is 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide.

Molecular Properties

Compound Name4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide
PubChem CID177354182
Molecular FormulaC24H30BrFN3OP
Molecular Weight506.40 g/mol
Exact Mass505.13
IUPAC Name4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide
SMILESC=C(/C=C(\C)CN1CC=C(c2c(F)cc(C(=O)N(C)C)cc2P)CC1)/C(Br)=C\C=N\C
InChIInChI=1S/C24H30BrFN3OP/c1-16(12-17(2)20(25)6-9-27-3)15-29-10-7-18(8-11-29)23-21(26)13-19(14-22(23)31)24(30)28(4)5/h6-7,9,12-14H,2,8,10-11,15,31H2,1,3-5H3/b16-12+,20-6+,27-9+
InChIKeyKWZRCSAWYQDFBB-VIAPHLSPSA-N
XLogP4.60
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;3-fluoro-N,N,5-trimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353472
N,N-dimethyl-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzamide;ethane
CID 177353326
4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane
CID 177353959
3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177356263
N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide
CID 177356299
4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane
CID 177353525
3-amino-5-fluoro-N,N-dimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353133
4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide
CID 177353796
4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide
CID 177353610
methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate
CID 177301493
4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
CID 177353237
N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 143096410

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide?
The IUPAC name of 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide (CID 177354182) is 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide.
What is the SMILES notation for 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide?
The canonical SMILES for 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide is C=C(/C=C(\C)CN1CC=C(c2c(F)cc(C(=O)N(C)C)cc2P)CC1)/C(Br)=C\C=N\C.
What is the InChIKey of 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide?
The InChIKey is KWZRCSAWYQDFBB-VIAPHLSPSA-N. The full InChI is InChI=1S/C24H30BrFN3OP/c1-16(12-17(2)20(25)6-9-27-3)15-29-10-7-18(8-11-29)23-21(26)13-19(14-22(23)31)24(30)28(4)5/h6-7,9,12-14H,2,8,10-11,15,31H2,1,3-5H3/b16-12+,20-6+,27-9+.
What are the key properties of 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide?
4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide has a molecular weight of 506.40 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2E,5E)-5-bromo-2-methyl-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N-dimethyl-5-phosphanylbenzamide is sourced from PubChem (CID 177354182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).