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

C11H19FN2O — CID 153291287

IUPAC1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)CC(F)C1
InChIInChI=1S/C11H19FN2O/c1-4-11(15)14-6-5-13(9(2)3)7-10(12)8-14/h4,9-10H,1,5-8H2,2-3H3
InChIKeyGXLJOIAEXCVRLD-UHFFFAOYSA-N
MW214.28 g/mol
LogP1.06
Rot. Bonds2

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

1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 153291287) has the molecular formula C11H19FN2O and a molecular weight of 214.28 g/mol. Its IUPAC name is 1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID153291287
Molecular FormulaC11H19FN2O
Molecular Weight214.28 g/mol
Exact Mass214.15
IUPAC Name1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)CC(F)C1
InChIInChI=1S/C11H19FN2O/c1-4-11(15)14-6-5-13(9(2)3)7-10(12)8-14/h4,9-10H,1,5-8H2,2-3H3
InChIKeyGXLJOIAEXCVRLD-UHFFFAOYSA-N
XLogP1.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 51.06
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-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 153291287) is 1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one is C=CC(=O)N1CCN(C(C)C)CC(F)C1.
What is the InChIKey of 1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is GXLJOIAEXCVRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O/c1-4-11(15)14-6-5-13(9(2)3)7-10(12)8-14/h4,9-10H,1,5-8H2,2-3H3.
What are the key properties of 1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one?
1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 214.28 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 153291287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).