1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one

C31H33FN4O2 — CID 123663711

IUPAC1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one
SMILESCOc1ccnc(N2CCCC(CC(=O)Cc3nc(-c4ccc(C)cc4)cn3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C31H33FN4O2/c1-22-5-7-24(8-6-22)29-21-36(26-11-9-25(32)10-12-26)31(34-29)19-27(37)18-23-4-3-16-35(17-14-23)30-20-28(38-2)13-15-33-30/h5-13,15,20-21,23H,3-4,14,16-19H2,1-2H3
InChIKeyJIWCOXGNHFJHRZ-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.20
Rot. Bonds8

About 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one

1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one (PubChem CID 123663711) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one
PubChem CID123663711
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one
SMILESCOc1ccnc(N2CCCC(CC(=O)Cc3nc(-c4ccc(C)cc4)cn3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C31H33FN4O2/c1-22-5-7-24(8-6-22)29-21-36(26-11-9-25(32)10-12-26)31(34-29)19-27(37)18-23-4-3-16-35(17-14-23)30-20-28(38-2)13-15-33-30/h5-13,15,20-21,23H,3-4,14,16-19H2,1-2H3
InChIKeyJIWCOXGNHFJHRZ-UHFFFAOYSA-N
XLogP6.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one?
The IUPAC name of 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one (CID 123663711) is 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one is COc1ccnc(N2CCCC(CC(=O)Cc3nc(-c4ccc(C)cc4)cn3-c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one?
The InChIKey is JIWCOXGNHFJHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-22-5-7-24(8-6-22)29-21-36(26-11-9-25(32)10-12-26)31(34-29)19-27(37)18-23-4-3-16-35(17-14-23)30-20-28(38-2)13-15-33-30/h5-13,15,20-21,23H,3-4,14,16-19H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one?
1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one has a molecular weight of 512.63 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-3-[1-(4-methoxy-2-pyridinyl)azepan-4-yl]propan-2-one is sourced from PubChem (CID 123663711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).