[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone

C22H25N3O2 — CID 139599021

IUPAC[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCCN(Cc3ccc(C#CCO)cc3)CC2)c1
InChIInChI=1S/C22H25N3O2/c1-18-14-21(16-23-15-18)22(27)25-10-3-9-24(11-12-25)17-20-7-5-19(6-8-20)4-2-13-26/h5-8,14-16,26H,3,9-13,17H2,1H3
InChIKeyFDFNDDMEDQKBGR-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.08
Rot. Bonds3

About [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone

[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 139599021) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone
PubChem CID139599021
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCCN(Cc3ccc(C#CCO)cc3)CC2)c1
InChIInChI=1S/C22H25N3O2/c1-18-14-21(16-23-15-18)22(27)25-10-3-9-24(11-12-25)17-20-7-5-19(6-8-20)4-2-13-26/h5-8,14-16,26H,3,9-13,17H2,1H3
InChIKeyFDFNDDMEDQKBGR-UHFFFAOYSA-N
XLogP2.08
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
4-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891749
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
(4-hydroxy-4-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 81108090
[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63615088
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55791589
N'-hydroxy-2-[4-(5-methylpyridine-3-carbonyl)piperazin-1-yl]ethanimidamide
CID 77072546

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone (CID 139599021) is [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)N2CCCN(Cc3ccc(C#CCO)cc3)CC2)c1.
What is the InChIKey of [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is FDFNDDMEDQKBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-18-14-21(16-23-15-18)22(27)25-10-3-9-24(11-12-25)17-20-7-5-19(6-8-20)4-2-13-26/h5-8,14-16,26H,3,9-13,17H2,1H3.
What are the key properties of [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone?
[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 363.46 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 139599021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).