1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one

C18H29N5O2 — CID 138807961

IUPAC1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C18H29N5O2/c24-17-5-2-1-3-10-22(17)12-7-18(25)23-11-4-9-21(13-14-23)15-16-6-8-19-20-16/h6,8H,1-5,7,9-15H2,(H,19,20)
InChIKeyYAKDXYRBKDXZSH-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.24
Rot. Bonds5

About 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one

1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one (PubChem CID 138807961) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one
PubChem CID138807961
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C18H29N5O2/c24-17-5-2-1-3-10-22(17)12-7-18(25)23-11-4-9-21(13-14-23)15-16-6-8-19-20-16/h6,8H,1-5,7,9-15H2,(H,19,20)
InChIKeyYAKDXYRBKDXZSH-UHFFFAOYSA-N
XLogP1.24
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]piperidin-2-one
CID 137345408
1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
CID 70711022
1-[3-[4-(2-methylprop-2-enyl)piperazin-1-yl]-3-oxopropyl]piperidin-2-one
CID 131906919
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]piperidin-2-one
CID 70755856
1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
CID 90649286
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
(5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 138808833
1-[4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl]pyrrolidin-2-one
CID 74236287
1-(1H-pyrazol-5-ylmethyl)piperidine-2,6-dione
CID 60977173
1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
CID 70735584
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
CID 137345775
1-[3-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]azepan-2-one
CID 95222110

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one?
The IUPAC name of 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one (CID 138807961) is 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one?
The canonical SMILES for 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one is O=C1CCCCCN1CCC(=O)N1CCCN(Cc2ccn[nH]2)CC1.
What is the InChIKey of 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one?
The InChIKey is YAKDXYRBKDXZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c24-17-5-2-1-3-10-22(17)12-7-18(25)23-11-4-9-21(13-14-23)15-16-6-8-19-20-16/h6,8H,1-5,7,9-15H2,(H,19,20).
What are the key properties of 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one?
1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one has a molecular weight of 347.46 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one is sourced from PubChem (CID 138807961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).