N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide

C27H19BrFN3O6 — CID 20588780

IUPACN-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide
SMILESCC1C(=O)c2ccc(C(=O)Nc3cc(F)cc(Br)c3NCOc3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O
InChIInChI=1S/C27H19BrFN3O6/c1-12-23(33)16-5-3-13(7-18(16)24(12)34)25(35)31-21-9-14(29)8-20(28)22(21)30-11-38-15-4-6-17-19(10-15)27(37)32(2)26(17)36/h3-10,12,30H,11H2,1-2H3,(H,31,35)
InChIKeyHYINRENOLZZYSU-UHFFFAOYSA-N
MW580.37 g/mol
LogP4.53
Rot. Bonds6

About N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide

N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide (PubChem CID 20588780) has the molecular formula C27H19BrFN3O6 and a molecular weight of 580.37 g/mol. Its IUPAC name is N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide
PubChem CID20588780
Molecular FormulaC27H19BrFN3O6
Molecular Weight580.37 g/mol
Exact Mass579.04
IUPAC NameN-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide
SMILESCC1C(=O)c2ccc(C(=O)Nc3cc(F)cc(Br)c3NCOc3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O
InChIInChI=1S/C27H19BrFN3O6/c1-12-23(33)16-5-3-13(7-18(16)24(12)34)25(35)31-21-9-14(29)8-20(28)22(21)30-11-38-15-4-6-17-19(10-15)27(37)32(2)26(17)36/h3-10,12,30H,11H2,1-2H3,(H,31,35)
InChIKeyHYINRENOLZZYSU-UHFFFAOYSA-N
XLogP4.53
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.37
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-5-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide
CID 20588762
2-methyl-N-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]-3-(trifluoromethyl)phenyl]-1,3-dioxoindene-5-carboxamide
CID 20588763
N-[3-chloro-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide
CID 20588781

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide?
The IUPAC name of N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide (CID 20588780) is N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide.
What is the SMILES notation for N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide?
The canonical SMILES for N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide is CC1C(=O)c2ccc(C(=O)Nc3cc(F)cc(Br)c3NCOc3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.
What is the InChIKey of N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide?
The InChIKey is HYINRENOLZZYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrFN3O6/c1-12-23(33)16-5-3-13(7-18(16)24(12)34)25(35)31-21-9-14(29)8-20(28)22(21)30-11-38-15-4-6-17-19(10-15)27(37)32(2)26(17)36/h3-10,12,30H,11H2,1-2H3,(H,31,35).
What are the key properties of N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide?
N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide has a molecular weight of 580.37 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-fluoro-2-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethylamino]phenyl]-2-methyl-1,3-dioxoindene-5-carboxamide is sourced from PubChem (CID 20588780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).