1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one

C15H19N3O — CID 63003452

IUPAC1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESNCC#Cc1ccccc1CN1CCNC(=O)CC1
InChIInChI=1S/C15H19N3O/c16-8-3-6-13-4-1-2-5-14(13)12-18-10-7-15(19)17-9-11-18/h1-2,4-5H,7-12,16H2,(H,17,19)
InChIKeyQUCSTJKMRZUKIW-UHFFFAOYSA-N
MW257.34 g/mol
LogP0.32
Rot. Bonds2

About 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one

1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 63003452) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID63003452
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESNCC#Cc1ccccc1CN1CCNC(=O)CC1
InChIInChI=1S/C15H19N3O/c16-8-3-6-13-4-1-2-5-14(13)12-18-10-7-15(19)17-9-11-18/h1-2,4-5H,7-12,16H2,(H,17,19)
InChIKeyQUCSTJKMRZUKIW-UHFFFAOYSA-N
XLogP0.32
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one (CID 63003452) is 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one is NCC#Cc1ccccc1CN1CCNC(=O)CC1.
What is the InChIKey of 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is QUCSTJKMRZUKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c16-8-3-6-13-4-1-2-5-14(13)12-18-10-7-15(19)17-9-11-18/h1-2,4-5H,7-12,16H2,(H,17,19).
What are the key properties of 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one?
1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 257.34 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).