1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one

C21H23ClN2O3 — CID 108544802

IUPAC1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O3/c22-18-9-7-17(8-10-18)21(26)24-13-4-12-23(14-15-24)20(25)11-16-27-19-5-2-1-3-6-19/h1-3,5-10H,4,11-16H2
InChIKeyZJJTZNKNHGOUKD-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.48
Rot. Bonds5

About 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (PubChem CID 108544802) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
PubChem CID108544802
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O3/c22-18-9-7-17(8-10-18)21(26)24-13-4-12-23(14-15-24)20(25)11-16-27-19-5-2-1-3-6-19/h1-3,5-10H,4,11-16H2
InChIKeyZJJTZNKNHGOUKD-UHFFFAOYSA-N
XLogP3.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
3-phenoxy-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108569450
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110358802
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108534866
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 34478048
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 78898723

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (CID 108544802) is 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The InChIKey is ZJJTZNKNHGOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-9-7-17(8-10-18)21(26)24-13-4-12-23(14-15-24)20(25)11-16-27-19-5-2-1-3-6-19/h1-3,5-10H,4,11-16H2.
What are the key properties of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one has a molecular weight of 386.88 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 108544802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).