1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

C20H26FN3O2 — CID 23904287

IUPAC1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESCOc1cc(F)c(CN2CCCN(Cc3ccccn3)CC2)cc1OC
InChIInChI=1S/C20H26FN3O2/c1-25-19-12-16(18(21)13-20(19)26-2)14-23-8-5-9-24(11-10-23)15-17-6-3-4-7-22-17/h3-4,6-7,12-13H,5,8-11,14-15H2,1-2H3
InChIKeyBBUUMEPFORSRLN-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.95
Rot. Bonds6

About 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane (PubChem CID 23904287) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
PubChem CID23904287
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESCOc1cc(F)c(CN2CCCN(Cc3ccccn3)CC2)cc1OC
InChIInChI=1S/C20H26FN3O2/c1-25-19-12-16(18(21)13-20(19)26-2)14-23-8-5-9-24(11-10-23)15-17-6-3-4-7-22-17/h3-4,6-7,12-13H,5,8-11,14-15H2,1-2H3
InChIKeyBBUUMEPFORSRLN-UHFFFAOYSA-N
XLogP2.95
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 131901461
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 5173894
1-[(2-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine;oxalic acid
CID 2926624
1-[(2-chloro-4-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 45366948
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 77091713
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
4-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-thiazepane
CID 75451679
(4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129476025
1-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluoro-2-pyridinyl)piperazine
CID 165435291
5-methyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 121174204
1-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 3597309
4-(pyridin-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108357

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane (CID 23904287) is 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane is COc1cc(F)c(CN2CCCN(Cc3ccccn3)CC2)cc1OC.
What is the InChIKey of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The InChIKey is BBUUMEPFORSRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-25-19-12-16(18(21)13-20(19)26-2)14-23-8-5-9-24(11-10-23)15-17-6-3-4-7-22-17/h3-4,6-7,12-13H,5,8-11,14-15H2,1-2H3.
What are the key properties of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane has a molecular weight of 359.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 23904287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).