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

C19H16BrClFN3O3 — CID 11511107

IUPAC6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCC3CC3)cc12
InChIInChI=1S/C19H16BrClFN3O3/c1-9-12-7-13(19(26)25-27-8-10-2-3-10)17(16(22)18(12)28-24-9)23-15-5-4-11(20)6-14(15)21/h4-7,10,23H,2-3,8H2,1H3,(H,25,26)
InChIKeyCGRHABYUCHONCD-UHFFFAOYSA-N
MW468.71 g/mol
LogP5.51
Rot. Bonds6

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

6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide (PubChem CID 11511107) has the molecular formula C19H16BrClFN3O3 and a molecular weight of 468.71 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
PubChem CID11511107
Molecular FormulaC19H16BrClFN3O3
Molecular Weight468.71 g/mol
Exact Mass467.00
IUPAC Name6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCC3CC3)cc12
InChIInChI=1S/C19H16BrClFN3O3/c1-9-12-7-13(19(26)25-27-8-10-2-3-10)17(16(22)18(12)28-24-9)23-15-5-4-11(20)6-14(15)21/h4-7,10,23H,2-3,8H2,1H3,(H,25,26)
InChIKeyCGRHABYUCHONCD-UHFFFAOYSA-N
XLogP5.51
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide (CID 11511107) is 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide is Cc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCC3CC3)cc12.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
The InChIKey is CGRHABYUCHONCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClFN3O3/c1-9-12-7-13(19(26)25-27-8-10-2-3-10)17(16(22)18(12)28-24-9)23-15-5-4-11(20)6-14(15)21/h4-7,10,23H,2-3,8H2,1H3,(H,25,26).
What are the key properties of 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide has a molecular weight of 468.71 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 11511107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).