1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one

C29H36FN3O3 — CID 159971276

IUPAC1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
SMILESCOc1cc(-c2nc(-c3ccc(CCN4CCCOCC4)cc3)cn2CC(=O)CC(C)C)ccc1F
InChIInChI=1S/C29H36FN3O3/c1-21(2)17-25(34)19-33-20-27(31-29(33)24-9-10-26(30)28(18-24)35-3)23-7-5-22(6-8-23)11-13-32-12-4-15-36-16-14-32/h5-10,18,20-21H,4,11-17,19H2,1-3H3
InChIKeyOEOPHQDHTSLGOL-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.24
Rot. Bonds10

About 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one

1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one (PubChem CID 159971276) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
PubChem CID159971276
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
SMILESCOc1cc(-c2nc(-c3ccc(CCN4CCCOCC4)cc3)cn2CC(=O)CC(C)C)ccc1F
InChIInChI=1S/C29H36FN3O3/c1-21(2)17-25(34)19-33-20-27(31-29(33)24-9-10-26(30)28(18-24)35-3)23-7-5-22(6-8-23)11-13-32-12-4-15-36-16-14-32/h5-10,18,20-21H,4,11-17,19H2,1-3H3
InChIKeyOEOPHQDHTSLGOL-UHFFFAOYSA-N
XLogP5.24
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one (CID 159971276) is 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one is COc1cc(-c2nc(-c3ccc(CCN4CCCOCC4)cc3)cn2CC(=O)CC(C)C)ccc1F.
What is the InChIKey of 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one?
The InChIKey is OEOPHQDHTSLGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-21(2)17-25(34)19-33-20-27(31-29(33)24-9-10-26(30)28(18-24)35-3)23-7-5-22(6-8-23)11-13-32-12-4-15-36-16-14-32/h5-10,18,20-21H,4,11-17,19H2,1-3H3.
What are the key properties of 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one?
1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one has a molecular weight of 493.62 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one is sourced from PubChem (CID 159971276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).