3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one

C23H23ClFN3O2 — CID 87030097

IUPAC3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23ClFN3O2/c24-18-4-2-17(3-5-18)21-16-26-22(30-21)10-11-23(29)28-13-1-12-27(14-15-28)20-8-6-19(25)7-9-20/h2-9,16H,1,10-15H2
InChIKeySNXCOCLDZBKUAB-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.81
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 87030097) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID87030097
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23ClFN3O2/c24-18-4-2-17(3-5-18)21-16-26-22(30-21)10-11-23(29)28-13-1-12-27(14-15-28)20-8-6-19(25)7-9-20/h2-9,16H,1,10-15H2
InChIKeySNXCOCLDZBKUAB-UHFFFAOYSA-N
XLogP4.81
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 86867799
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 16594239
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41248921
4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716027
1-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-3-carboxylic acid
CID 119136265
2-[4-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134011752
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120657241
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119396415
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 46424427
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46434985
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 46462115

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one (CID 87030097) is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is SNXCOCLDZBKUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c24-18-4-2-17(3-5-18)21-16-26-22(30-21)10-11-23(29)28-13-1-12-27(14-15-28)20-8-6-19(25)7-9-20/h2-9,16H,1,10-15H2.
What are the key properties of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one?
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 427.91 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 87030097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).