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

C18H22FN3O — CID 4550938

IUPAC1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(F)cc1C(c1ccccn1)N1CCCNCC1
InChIInChI=1S/C18H22FN3O/c1-23-17-7-6-14(19)13-15(17)18(16-5-2-3-9-21-16)22-11-4-8-20-10-12-22/h2-3,5-7,9,13,18,20H,4,8,10-12H2,1H3
InChIKeyCDSNCBJVSBNNCK-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.61
Rot. Bonds4

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

1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane (PubChem CID 4550938) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
PubChem CID4550938
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(F)cc1C(c1ccccn1)N1CCCNCC1
InChIInChI=1S/C18H22FN3O/c1-23-17-7-6-14(19)13-15(17)18(16-5-2-3-9-21-16)22-11-4-8-20-10-12-22/h2-3,5-7,9,13,18,20H,4,8,10-12H2,1H3
InChIKeyCDSNCBJVSBNNCK-UHFFFAOYSA-N
XLogP2.61
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 5106735
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3820279
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3817193
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-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 5193096
1-[1-(2-methoxyphenyl)-2-pyridin-2-ylethyl]-1,4-diazepane
CID 3734748
1-[1-(2-methoxyphenyl)ethyl]-1,4-diazepane
CID 3722689
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171164703

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane (CID 4550938) is 1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane is COc1ccc(F)cc1C(c1ccccn1)N1CCCNCC1.
What is the InChIKey of 1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane?
The InChIKey is CDSNCBJVSBNNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-23-17-7-6-14(19)13-15(17)18(16-5-2-3-9-21-16)22-11-4-8-20-10-12-22/h2-3,5-7,9,13,18,20H,4,8,10-12H2,1H3.
What are the key properties of 1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane?
1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane has a molecular weight of 315.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 4550938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).