4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one

C21H23ClN2O3 — CID 134786742

IUPAC4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(Cl)cc2)CC(O)CN1CCCc1ccccc1
InChIInChI=1S/C21H23ClN2O3/c22-18-10-8-17(9-11-18)21(27)24-14-19(25)13-23(20(26)15-24)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2
InChIKeyULKUOAKBPKWIPR-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.62
Rot. Bonds5

About 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one

4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one (PubChem CID 134786742) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one
PubChem CID134786742
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(Cl)cc2)CC(O)CN1CCCc1ccccc1
InChIInChI=1S/C21H23ClN2O3/c22-18-10-8-17(9-11-18)21(27)24-14-19(25)13-23(20(26)15-24)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2
InChIKeyULKUOAKBPKWIPR-UHFFFAOYSA-N
XLogP2.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738680
1-[4-[1-(4-chlorobenzoyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 68507472
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 45176103
6-oxo-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 114333959
(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122601030
4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45159813
N-[2-(3-chlorophenyl)ethyl]-5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185316
3-phenylpropyl 4-chlorobenzoate
CID 576426
2-(3-phenylpropyl)-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72925497
(7S,9aR)-7-benzyl-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852078
(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
CID 122600546

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one (CID 134786742) is 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2ccc(Cl)cc2)CC(O)CN1CCCc1ccccc1.
What is the InChIKey of 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one?
The InChIKey is ULKUOAKBPKWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-10-8-17(9-11-18)21(27)24-14-19(25)13-23(20(26)15-24)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,25H,4,7,12-15H2.
What are the key properties of 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one?
4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one has a molecular weight of 386.88 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-6-hydroxy-1-(3-phenylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 134786742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).