1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one

C15H18N2O — CID 122137393

IUPAC1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one
SMILESCC#CCN1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C15H18N2O/c1-2-3-10-17-11-9-16-15(18)12-14(17)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1H3,(H,16,18)
InChIKeyJIUBBLQBVVQMRZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.57
Rot. Bonds2

About 1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one

1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one (PubChem CID 122137393) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one
PubChem CID122137393
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one
SMILESCC#CCN1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C15H18N2O/c1-2-3-10-17-11-9-16-15(18)12-14(17)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1H3,(H,16,18)
InChIKeyJIUBBLQBVVQMRZ-UHFFFAOYSA-N
XLogP1.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-but-2-ynyl-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one (CID 122137393) is 1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one is CC#CCN1CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one?
The InChIKey is JIUBBLQBVVQMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-3-10-17-11-9-16-15(18)12-14(17)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1H3,(H,16,18).
What are the key properties of 1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one?
1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one has a molecular weight of 242.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 122137393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).