N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

C24H23FN4O2 — CID 71552188

IUPACN-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23FN4O2/c1-15-13-29(14-26-15)21-11-6-16(12-22(21)30-2)23-19-4-3-5-20(24(19)31-28-23)27-18-9-7-17(25)8-10-18/h6-14,20,27H,3-5H2,1-2H3
InChIKeyDLZOUNDRBRKJON-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.47
Rot. Bonds5

About N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (PubChem CID 71552188) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
PubChem CID71552188
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC NameN-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23FN4O2/c1-15-13-29(14-26-15)21-11-6-16(12-22(21)30-2)23-19-4-3-5-20(24(19)31-28-23)27-18-9-7-17(25)8-10-18/h6-14,20,27H,3-5H2,1-2H3
InChIKeyDLZOUNDRBRKJON-UHFFFAOYSA-N
XLogP5.47
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The IUPAC name of N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (CID 71552188) is N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.
What is the SMILES notation for N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The canonical SMILES for N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The InChIKey is DLZOUNDRBRKJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-15-13-29(14-26-15)21-11-6-16(12-22(21)30-2)23-19-4-3-5-20(24(19)31-28-23)27-18-9-7-17(25)8-10-18/h6-14,20,27H,3-5H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine has a molecular weight of 418.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is sourced from PubChem (CID 71552188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).