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

C25H21FN4O2 — CID 66679503

IUPAC2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
SMILESCOc1cc(Nc2cccc3oc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21FN4O2/c1-16-14-30(15-27-16)21-11-10-19(13-23(21)31-2)28-20-4-3-5-22-25(20)29-24(32-22)12-17-6-8-18(26)9-7-17/h3-11,13-15,28H,12H2,1-2H3
InChIKeyNPYAHWBZOQFCKU-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.80
Rot. Bonds6

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

2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine (PubChem CID 66679503) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
PubChem CID66679503
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
SMILESCOc1cc(Nc2cccc3oc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H21FN4O2/c1-16-14-30(15-27-16)21-11-10-19(13-23(21)31-2)28-20-4-3-5-22-25(20)29-24(32-22)12-17-6-8-18(26)9-7-17/h3-11,13-15,28H,12H2,1-2H3
InChIKeyNPYAHWBZOQFCKU-UHFFFAOYSA-N
XLogP5.80
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine (CID 66679503) is 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine is COc1cc(Nc2cccc3oc(Cc4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine?
The InChIKey is NPYAHWBZOQFCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-16-14-30(15-27-16)21-11-10-19(13-23(21)31-2)28-20-4-3-5-22-25(20)29-24(32-22)12-17-6-8-18(26)9-7-17/h3-11,13-15,28H,12H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine?
2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine has a molecular weight of 428.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 66679503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).