2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

C23H26ClFN2O3 — CID 167930593

IUPAC2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Oc1ccc(Cl)cc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26ClFN2O3/c1-16(2)21(30-20-10-6-18(24)7-11-20)23(29)27-13-3-12-26(14-15-27)22(28)17-4-8-19(25)9-5-17/h4-11,16,21H,3,12-15H2,1-2H3
InChIKeyUGEWEXSYQFXWSD-UHFFFAOYSA-N
MW432.92 g/mol
LogP4.26
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 167930593) has the molecular formula C23H26ClFN2O3 and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID167930593
Molecular FormulaC23H26ClFN2O3
Molecular Weight432.92 g/mol
Exact Mass432.16
IUPAC Name2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Oc1ccc(Cl)cc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H26ClFN2O3/c1-16(2)21(30-20-10-6-18(24)7-11-20)23(29)27-13-3-12-26(14-15-27)22(28)17-4-8-19(25)9-5-17/h4-11,16,21H,3,12-15H2,1-2H3
InChIKeyUGEWEXSYQFXWSD-UHFFFAOYSA-N
XLogP4.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108533738
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119747798
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one
CID 167757594
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 167930593) is 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is CC(C)C(Oc1ccc(Cl)cc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is UGEWEXSYQFXWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O3/c1-16(2)21(30-20-10-6-18(24)7-11-20)23(29)27-13-3-12-26(14-15-27)22(28)17-4-8-19(25)9-5-17/h4-11,16,21H,3,12-15H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 432.92 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 167930593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).