1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane

C14H21FN2O — CID 113453941

IUPAC1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
SMILESCOc1cccc(CN2CCCNC(C)C2)c1F
InChIInChI=1S/C14H21FN2O/c1-11-9-17(8-4-7-16-11)10-12-5-3-6-13(18-2)14(12)15/h3,5-6,11,16H,4,7-10H2,1-2H3
InChIKeyHGDVCLMTWWWEJD-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.02
Rot. Bonds3

About 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane

1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane (PubChem CID 113453941) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
PubChem CID113453941
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
SMILESCOc1cccc(CN2CCCNC(C)C2)c1F
InChIInChI=1S/C14H21FN2O/c1-11-9-17(8-4-7-16-11)10-12-5-3-6-13(18-2)14(12)15/h3,5-6,11,16H,4,7-10H2,1-2H3
InChIKeyHGDVCLMTWWWEJD-UHFFFAOYSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 83811098
(3R)-1-[(2-methoxyphenyl)methyl]-3-methylpiperazine
CID 95443854
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-propylpiperazine
CID 104795217
1-[(2-fluoro-3-methylphenyl)methyl]-3-methylpiperazine
CID 83811096
1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 104794777
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
(3R)-1-[(3-fluoro-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 167713386
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 104794921
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 104792407
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane (CID 113453941) is 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane is COc1cccc(CN2CCCNC(C)C2)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is HGDVCLMTWWWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-11-9-17(8-4-7-16-11)10-12-5-3-6-13(18-2)14(12)15/h3,5-6,11,16H,4,7-10H2,1-2H3.
What are the key properties of 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane?
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 252.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 113453941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).