1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane

C20H23FN2O3 — CID 3817193

IUPAC1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(F)cc1C(c1ccc2c(c1)OCO2)N1CCCNCC1
InChIInChI=1S/C20H23FN2O3/c1-24-17-6-4-15(21)12-16(17)20(23-9-2-7-22-8-10-23)14-3-5-18-19(11-14)26-13-25-18/h3-6,11-12,20,22H,2,7-10,13H2,1H3
InChIKeyAJZRQLXKAQOVAY-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.95
Rot. Bonds4

About 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane

1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3817193) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3817193
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(F)cc1C(c1ccc2c(c1)OCO2)N1CCCNCC1
InChIInChI=1S/C20H23FN2O3/c1-24-17-6-4-15(21)12-16(17)20(23-9-2-7-22-8-10-23)14-3-5-18-19(11-14)26-13-25-18/h3-6,11-12,20,22H,2,7-10,13H2,1H3
InChIKeyAJZRQLXKAQOVAY-UHFFFAOYSA-N
XLogP2.95
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 3398126
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3820279
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(3,5-dimethylphenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 4202298
1-[(5-fluoro-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 4538369
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406
1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3832556
1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 4550938
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 3770167
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane (CID 3817193) is 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane is COc1ccc(F)cc1C(c1ccc2c(c1)OCO2)N1CCCNCC1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is AJZRQLXKAQOVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-24-17-6-4-15(21)12-16(17)20(23-9-2-7-22-8-10-23)14-3-5-18-19(11-14)26-13-25-18/h3-6,11-12,20,22H,2,7-10,13H2,1H3.
What are the key properties of 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane?
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 358.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3817193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).