1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane

C18H27FN2O2 — CID 138806391

IUPAC1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(CN2CCCN(CCC3COCCO3)CC2)c1
InChIInChI=1S/C18H27FN2O2/c19-17-4-1-3-16(13-17)14-21-7-2-6-20(9-10-21)8-5-18-15-22-11-12-23-18/h1,3-4,13,18H,2,5-12,14-15H2
InChIKeySJIRDYQETUUXDY-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.14
Rot. Bonds5

About 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane

1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 138806391) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane
PubChem CID138806391
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(CN2CCCN(CCC3COCCO3)CC2)c1
InChIInChI=1S/C18H27FN2O2/c19-17-4-1-3-16(13-17)14-21-7-2-6-20(9-10-21)8-5-18-15-22-11-12-23-18/h1,3-4,13,18H,2,5-12,14-15H2
InChIKeySJIRDYQETUUXDY-UHFFFAOYSA-N
XLogP2.14
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2-(3-fluorophenyl)-1-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 137345506
2-(chloromethyl)-4-[(3-fluorophenyl)methyl]morpholine
CID 81213684
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782
1-[(3-fluorophenyl)methyl]-4-prop-2-ynylpiperazine
CID 138041794
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 138808675
4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole
CID 56906436
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane (CID 138806391) is 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane is Fc1cccc(CN2CCCN(CCC3COCCO3)CC2)c1.
What is the InChIKey of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is SJIRDYQETUUXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c19-17-4-1-3-16(13-17)14-21-7-2-6-20(9-10-21)8-5-18-15-22-11-12-23-18/h1,3-4,13,18H,2,5-12,14-15H2.
What are the key properties of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 322.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 138806391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).