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

C23H26BrN3O3 — CID 58327021

IUPACethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c3c(c12)CN(C)CO3
InChIInChI=1S/C23H26BrN3O3/c1-5-29-23(28)21-19(13-25(2)3)27(15-9-7-6-8-10-15)18-11-17(24)22-16(20(18)21)12-26(4)14-30-22/h6-11H,5,12-14H2,1-4H3
InChIKeyNYWOYUUMNKLIKX-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.41
Rot. Bonds5

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

ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (PubChem CID 58327021) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
PubChem CID58327021
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Nameethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c3c(c12)CN(C)CO3
InChIInChI=1S/C23H26BrN3O3/c1-5-29-23(28)21-19(13-25(2)3)27(15-9-7-6-8-10-15)18-11-17(24)22-16(20(18)21)12-26(4)14-30-22/h6-11H,5,12-14H2,1-4H3
InChIKeyNYWOYUUMNKLIKX-UHFFFAOYSA-N
XLogP4.41
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (CID 58327021) is ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c3c(c12)CN(C)CO3.
What is the InChIKey of ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The InChIKey is NYWOYUUMNKLIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-5-29-23(28)21-19(13-25(2)3)27(15-9-7-6-8-10-15)18-11-17(24)22-16(20(18)21)12-26(4)14-30-22/h6-11H,5,12-14H2,1-4H3.
What are the key properties of ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate has a molecular weight of 472.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 58327021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).