N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide

C25H21FN2O3 — CID 11538929

IUPACN-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2noc3cc(-c4cc(C(=O)NC5CC5)cc(F)c4C)ccc23)cc1
InChIInChI=1S/C25H21FN2O3/c1-14-21(11-17(12-22(14)26)25(29)27-18-6-7-18)16-5-10-20-23(13-16)31-28-24(20)15-3-8-19(30-2)9-4-15/h3-5,8-13,18H,6-7H2,1-2H3,(H,27,29)
InChIKeyLCZCYDAXLUAHIR-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.51
Rot. Bonds5

About N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide

N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide (PubChem CID 11538929) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide
PubChem CID11538929
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC NameN-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2noc3cc(-c4cc(C(=O)NC5CC5)cc(F)c4C)ccc23)cc1
InChIInChI=1S/C25H21FN2O3/c1-14-21(11-17(12-22(14)26)25(29)27-18-6-7-18)16-5-10-20-23(13-16)31-28-24(20)15-3-8-19(30-2)9-4-15/h3-5,8-13,18H,6-7H2,1-2H3,(H,27,29)
InChIKeyLCZCYDAXLUAHIR-UHFFFAOYSA-N
XLogP5.51
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide (CID 11538929) is N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide is COc1ccc(-c2noc3cc(-c4cc(C(=O)NC5CC5)cc(F)c4C)ccc23)cc1.
What is the InChIKey of N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide?
The InChIKey is LCZCYDAXLUAHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-14-21(11-17(12-22(14)26)25(29)27-18-6-7-18)16-5-10-20-23(13-16)31-28-24(20)15-3-8-19(30-2)9-4-15/h3-5,8-13,18H,6-7H2,1-2H3,(H,27,29).
What are the key properties of N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide?
N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide has a molecular weight of 416.45 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-5-[3-(4-methoxyphenyl)-1,2-benzoxazol-6-yl]-4-methylbenzamide is sourced from PubChem (CID 11538929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).