1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane

C15H23FN2O — CID 114840672

IUPAC1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane
SMILESCOc1cc(N2CCC(C)NCC(C)C2)ccc1F
InChIInChI=1S/C15H23FN2O/c1-11-9-17-12(2)6-7-18(10-11)13-4-5-14(16)15(8-13)19-3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3
InChIKeyBQERNMDITPQULH-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.66
Rot. Bonds2

About 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane

1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane (PubChem CID 114840672) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane
PubChem CID114840672
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane
SMILESCOc1cc(N2CCC(C)NCC(C)C2)ccc1F
InChIInChI=1S/C15H23FN2O/c1-11-9-17-12(2)6-7-18(10-11)13-4-5-14(16)15(8-13)19-3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3
InChIKeyBQERNMDITPQULH-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 126534001
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylpiperidin-4-amine
CID 114839949
(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
CID 67332275
1-(4-fluoro-3-methoxyphenyl)-3-methylpiperidin-4-one
CID 114839933
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane
CID 114840926
1-(2,5-difluoro-4-methylphenyl)-3,6-dimethyl-1,5-diazocane
CID 103587204
(2S)-1-(4-fluoro-3-methoxyphenyl)-2-methylpiperazine
CID 96908124
CID 89008971
CID 89008971
1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride
CID 67103597
1-(4-fluoro-3-methylphenyl)-3-methylpiperazine
CID 62669735
1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine
CID 64924296
1-(4-amino-3-methoxyphenyl)-4-methylpiperidin-3-ol
CID 102955530

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane (CID 114840672) is 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane is COc1cc(N2CCC(C)NCC(C)C2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane?
The InChIKey is BQERNMDITPQULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-11-9-17-12(2)6-7-18(10-11)13-4-5-14(16)15(8-13)19-3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane?
1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane has a molecular weight of 266.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)-3,6-dimethyl-1,5-diazocane is sourced from PubChem (CID 114840672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).