2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid

C22H24N2O4 — CID 120549443

IUPAC2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccccc1CCC(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H24N2O4/c25-20(12-11-17-7-4-5-10-19(17)22(27)28)23-13-6-14-24(16-15-23)21(26)18-8-2-1-3-9-18/h1-5,7-10H,6,11-16H2,(H,27,28)
InChIKeyAZCBAANVYRGVHU-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.69
Rot. Bonds5

About 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid

2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 120549443) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid
PubChem CID120549443
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccccc1CCC(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H24N2O4/c25-20(12-11-17-7-4-5-10-19(17)22(27)28)23-13-6-14-24(16-15-23)21(26)18-8-2-1-3-9-18/h1-5,7-10H,6,11-16H2,(H,27,28)
InChIKeyAZCBAANVYRGVHU-UHFFFAOYSA-N
XLogP2.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid
CID 164637503
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
3-(2-fluorophenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110603269
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
1-(4-benzoylpiperazin-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
CID 138994571
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809653
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid (CID 120549443) is 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid is O=C(O)c1ccccc1CCC(=O)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is AZCBAANVYRGVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-20(12-11-17-7-4-5-10-19(17)22(27)28)23-13-6-14-24(16-15-23)21(26)18-8-2-1-3-9-18/h1-5,7-10H,6,11-16H2,(H,27,28).
What are the key properties of 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid?
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 380.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120549443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).