ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

C23H26BrN3O3 — CID 58326957

IUPACethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CNc2ccc(C)cc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3
InChIInChI=1S/C23H26BrN3O3/c1-5-29-23(28)21-19(11-25-15-8-6-14(2)7-9-15)27(4)18-10-17(24)22-16(20(18)21)12-26(3)13-30-22/h6-10,25H,5,11-13H2,1-4H3
InChIKeyIHGWRHZINIRYKV-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.82
Rot. Bonds5

About ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (PubChem CID 58326957) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
PubChem CID58326957
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Nameethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CNc2ccc(C)cc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3
InChIInChI=1S/C23H26BrN3O3/c1-5-29-23(28)21-19(11-25-15-8-6-14(2)7-9-15)27(4)18-10-17(24)22-16(20(18)21)12-26(3)13-30-22/h6-10,25H,5,11-13H2,1-4H3
InChIKeyIHGWRHZINIRYKV-UHFFFAOYSA-N
XLogP4.82
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-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-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326984
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
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-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 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 86580088
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 2-(anilinomethyl)-5-hydroxy-1-methyl-4-(methylaminomethyl)-6-phenylindole-3-carboxylate
CID 58327019
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
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-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (CID 58326957) is ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is CCOC(=O)c1c(CNc2ccc(C)cc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3.
What is the InChIKey of ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The InChIKey is IHGWRHZINIRYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-5-29-23(28)21-19(11-25-15-8-6-14(2)7-9-15)27(4)18-10-17(24)22-16(20(18)21)12-26(3)13-30-22/h6-10,25H,5,11-13H2,1-4H3.
What are the key properties of ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate has a molecular weight of 472.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 58326957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).