ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

C23H28BrN3O3 — CID 143583147

IUPACethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESC=C/C=C\C=C(/C)NCc1c(C(=O)OCC)c2c3c(c(Br)cc2n1C)OCN(C)C3
InChIInChI=1S/C23H28BrN3O3/c1-6-8-9-10-15(3)25-12-19-21(23(28)29-7-2)20-16-13-26(4)14-30-22(16)17(24)11-18(20)27(19)5/h6,8-11,25H,1,7,12-14H2,2-5H3/b9-8-,15-10+
InChIKeyDJBAWHBFKMIKMM-ABRUBGJPSA-N
MW474.40 g/mol
LogP4.63
Rot. Bonds7

About ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (PubChem CID 143583147) has the molecular formula C23H28BrN3O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
PubChem CID143583147
Molecular FormulaC23H28BrN3O3
Molecular Weight474.40 g/mol
Exact Mass473.13
IUPAC Nameethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESC=C/C=C\C=C(/C)NCc1c(C(=O)OCC)c2c3c(c(Br)cc2n1C)OCN(C)C3
InChIInChI=1S/C23H28BrN3O3/c1-6-8-9-10-15(3)25-12-19-21(23(28)29-7-2)20-16-13-26(4)14-30-22(16)17(24)11-18(20)27(19)5/h6,8-11,25H,1,7,12-14H2,2-5H3/b9-8-,15-10+
InChIKeyDJBAWHBFKMIKMM-ABRUBGJPSA-N
XLogP4.63
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate with MolForge

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Related Compounds

ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326957
ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326984
ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326960
ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58327021
ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 86580088
ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326989
ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58327003
ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 162131276
ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride
CID 162307987
ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate
CID 143583140
ethyl 2-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]pyrimidine-5-carboxylate
CID 155200987
ethyl 2-(aminomethyl)-6-bromo-1-methyl-5-oxo-4H-pyrrolo[3,2-b]pyridine-3-carboxylate
CID 170072487

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (CID 143583147) is ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is C=C/C=C\C=C(/C)NCc1c(C(=O)OCC)c2c3c(c(Br)cc2n1C)OCN(C)C3.
What is the InChIKey of ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The InChIKey is DJBAWHBFKMIKMM-ABRUBGJPSA-N. The full InChI is InChI=1S/C23H28BrN3O3/c1-6-8-9-10-15(3)25-12-19-21(23(28)29-7-2)20-16-13-26(4)14-30-22(16)17(24)11-18(20)27(19)5/h6,8-11,25H,1,7,12-14H2,2-5H3/b9-8-,15-10+.
What are the key properties of ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate has a molecular weight of 474.40 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-8-[[[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]methyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 143583147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).