1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one

C13H17FN2O — CID 117015126

IUPAC1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one
SMILESCC1CC(=O)N(c2cccc(F)c2)CCCN1
InChIInChI=1S/C13H17FN2O/c1-10-8-13(17)16(7-3-6-15-10)12-5-2-4-11(14)9-12/h2,4-5,9-10,15H,3,6-8H2,1H3
InChIKeyDBODSAIDLGTCFX-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.93
Rot. Bonds1

About 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one

1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one (PubChem CID 117015126) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one
PubChem CID117015126
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one
SMILESCC1CC(=O)N(c2cccc(F)c2)CCCN1
InChIInChI=1S/C13H17FN2O/c1-10-8-13(17)16(7-3-6-15-10)12-5-2-4-11(14)9-12/h2,4-5,9-10,15H,3,6-8H2,1H3
InChIKeyDBODSAIDLGTCFX-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-fluorophenyl)-4-methyl-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

Related Compounds

(4R)-4-amino-1-(3-fluorophenyl)pyrrolidin-2-one
CID 26365707
3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione
CID 81070455
1-(3-fluorophenyl)piperidine-2,4-dione
CID 79515239
1-(3-fluorophenyl)-4-methylpiperazine-2,3-dione
CID 117026431
(3S,5R)-N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3,5-dimethylpiperidine-1-carboxamide
CID 7546893
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 7546804
1-(3-fluorophenyl)-7,7-dimethyl-1,5-diazocan-2-one
CID 117014978
1-(3-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 24715881
1-(3-fluorophenyl)-3-piperazin-1-ylpyrrolidine-2,5-dione
CID 54773613
1-(3-fluorophenyl)-3-[4-(1-hydroxyethyl)piperidin-1-yl]piperidin-2-one
CID 111380901
1-cyclopentyl-3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970168
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one?
The IUPAC name of 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one (CID 117015126) is 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one is CC1CC(=O)N(c2cccc(F)c2)CCCN1.
What is the InChIKey of 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one?
The InChIKey is DBODSAIDLGTCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10-8-13(17)16(7-3-6-15-10)12-5-2-4-11(14)9-12/h2,4-5,9-10,15H,3,6-8H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one?
1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one has a molecular weight of 236.29 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-methyl-1,5-diazocan-2-one is sourced from PubChem (CID 117015126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).