1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

C9H15FN2O — CID 134517961

IUPAC1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C)CC(F)C1
InChIInChI=1S/C9H15FN2O/c1-3-9(13)12-5-4-11(2)6-8(10)7-12/h3,8H,1,4-7H2,2H3
InChIKeyDBSDVEMTYUYIFX-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.28
Rot. Bonds1

About 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 134517961) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID134517961
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C)CC(F)C1
InChIInChI=1S/C9H15FN2O/c1-3-9(13)12-5-4-11(2)6-8(10)7-12/h3,8H,1,4-7H2,2H3
InChIKeyDBSDVEMTYUYIFX-UHFFFAOYSA-N
XLogP0.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 134517961) is 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is C=CC(=O)N1CCN(C)CC(F)C1.
What is the InChIKey of 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is DBSDVEMTYUYIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-3-9(13)12-5-4-11(2)6-8(10)7-12/h3,8H,1,4-7H2,2H3.
What are the key properties of 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 186.23 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 134517961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).