3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide

C16H13BrClFN4O4 — CID 11612308

IUPAC3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide
SMILESNc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc12
InChIInChI=1S/C16H13BrClFN4O4/c17-7-1-2-11(10(18)5-7)21-13-8(16(25)23-26-4-3-24)6-9-14(12(13)19)27-22-15(9)20/h1-2,5-6,21,24H,3-4H2,(H2,20,22)(H,23,25)
InChIKeyNSQJHKHHSQKILC-UHFFFAOYSA-N
MW459.66 g/mol
LogP3.36
Rot. Bonds6

About 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide

3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide (PubChem CID 11612308) has the molecular formula C16H13BrClFN4O4 and a molecular weight of 459.66 g/mol. Its IUPAC name is 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide
PubChem CID11612308
Molecular FormulaC16H13BrClFN4O4
Molecular Weight459.66 g/mol
Exact Mass457.98
IUPAC Name3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide
SMILESNc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc12
InChIInChI=1S/C16H13BrClFN4O4/c17-7-1-2-11(10(18)5-7)21-13-8(16(25)23-26-4-3-24)6-9-14(12(13)19)27-22-15(9)20/h1-2,5-6,21,24H,3-4H2,(H2,20,22)(H,23,25)
InChIKeyNSQJHKHHSQKILC-UHFFFAOYSA-N
XLogP3.36
TPSA122.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide (CID 11612308) is 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide is Nc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc12.
What is the InChIKey of 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide?
The InChIKey is NSQJHKHHSQKILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN4O4/c17-7-1-2-11(10(18)5-7)21-13-8(16(25)23-26-4-3-24)6-9-14(12(13)19)27-22-15(9)20/h1-2,5-6,21,24H,3-4H2,(H2,20,22)(H,23,25).
What are the key properties of 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide?
3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide has a molecular weight of 459.66 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 11612308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).