N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine

C28H26FN5O3 — CID 166556845

IUPACN-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine
SMILESCOc1cc(CNCC2COC2)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
InChIInChI=1S/C28H26FN5O3/c1-34-16-31-33-27(34)23-11-21(29)6-7-22(23)19-4-3-5-20(10-19)28-32-24-8-17(9-25(35-2)26(24)37-28)12-30-13-18-14-36-15-18/h3-11,16,18,30H,12-15H2,1-2H3
InChIKeyLUKDDDZOMUHXJY-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.84
Rot. Bonds8

About N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine (PubChem CID 166556845) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine.

Molecular Properties

Compound NameN-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine
PubChem CID166556845
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC NameN-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine
SMILESCOc1cc(CNCC2COC2)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
InChIInChI=1S/C28H26FN5O3/c1-34-16-31-33-27(34)23-11-21(29)6-7-22(23)19-4-3-5-20(10-19)28-32-24-8-17(9-25(35-2)26(24)37-28)12-30-13-18-14-36-15-18/h3-11,16,18,30H,12-15H2,1-2H3
InChIKeyLUKDDDZOMUHXJY-UHFFFAOYSA-N
XLogP4.84
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine?
The IUPAC name of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine (CID 166556845) is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine.
What is the SMILES notation for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine?
The canonical SMILES for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine is COc1cc(CNCC2COC2)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12.
What is the InChIKey of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine?
The InChIKey is LUKDDDZOMUHXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-34-16-31-33-27(34)23-11-21(29)6-7-22(23)19-4-3-5-20(10-19)28-32-24-8-17(9-25(35-2)26(24)37-28)12-30-13-18-14-36-15-18/h3-11,16,18,30H,12-15H2,1-2H3.
What are the key properties of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine?
N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine has a molecular weight of 499.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine is sourced from PubChem (CID 166556845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).