1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one

C14H19FN2O — CID 117014978

IUPAC1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one
SMILESCC1(C)CNCCC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C14H19FN2O/c1-14(2)9-16-7-6-13(18)17(10-14)12-5-3-4-11(15)8-12/h3-5,8,16H,6-7,9-10H2,1-2H3
InChIKeyKLFGWCKLGCNMSL-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.18
Rot. Bonds1

About 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one

1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one (PubChem CID 117014978) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one
PubChem CID117014978
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one
SMILESCC1(C)CNCCC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C14H19FN2O/c1-14(2)9-16-7-6-13(18)17(10-14)12-5-3-4-11(15)8-12/h3-5,8,16H,6-7,9-10H2,1-2H3
InChIKeyKLFGWCKLGCNMSL-UHFFFAOYSA-N
XLogP2.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one?
The IUPAC name of 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one (CID 117014978) is 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one is CC1(C)CNCCC(=O)N(c2cccc(F)c2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one?
The InChIKey is KLFGWCKLGCNMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-14(2)9-16-7-6-13(18)17(10-14)12-5-3-4-11(15)8-12/h3-5,8,16H,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one?
1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one has a molecular weight of 250.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one is sourced from PubChem (CID 117014978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).