2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine

C24H19FN4O2 — CID 66679340

IUPAC2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
SMILESCOc1cc(Nc2cccc3oc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H19FN4O2/c1-15-13-29(14-26-15)20-11-10-18(12-22(20)30-2)27-19-4-3-5-21-23(19)28-24(31-21)16-6-8-17(25)9-7-16/h3-14,27H,1-2H3
InChIKeyIORHEWUNLZVUCN-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.88
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine

2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine (PubChem CID 66679340) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
PubChem CID66679340
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
SMILESCOc1cc(Nc2cccc3oc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H19FN4O2/c1-15-13-29(14-26-15)20-11-10-18(12-22(20)30-2)27-19-4-3-5-21-23(19)28-24(31-21)16-6-8-17(25)9-7-16/h3-14,27H,1-2H3
InChIKeyIORHEWUNLZVUCN-UHFFFAOYSA-N
XLogP5.88
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine (CID 66679340) is 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine is COc1cc(Nc2cccc3oc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine?
The InChIKey is IORHEWUNLZVUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-15-13-29(14-26-15)20-11-10-18(12-22(20)30-2)27-19-4-3-5-21-23(19)28-24(31-21)16-6-8-17(25)9-7-16/h3-14,27H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine?
2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine has a molecular weight of 414.44 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 66679340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).