1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane

C20H25F2N3O — CID 126803303

IUPAC1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)CN1CCCN(Cc2ccccc2OCc2cccnc2)CC1
InChIInChI=1S/C20H25F2N3O/c21-20(22)15-25-10-4-9-24(11-12-25)14-18-6-1-2-7-19(18)26-16-17-5-3-8-23-13-17/h1-3,5-8,13,20H,4,9-12,14-16H2
InChIKeyIDMAWEYMKTVZIK-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.43
Rot. Bonds7

About 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane

1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane (PubChem CID 126803303) has the molecular formula C20H25F2N3O and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane
PubChem CID126803303
Molecular FormulaC20H25F2N3O
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)CN1CCCN(Cc2ccccc2OCc2cccnc2)CC1
InChIInChI=1S/C20H25F2N3O/c21-20(22)15-25-10-4-9-24(11-12-25)14-18-6-1-2-7-19(18)26-16-17-5-3-8-23-13-17/h1-3,5-8,13,20H,4,9-12,14-16H2
InChIKeyIDMAWEYMKTVZIK-UHFFFAOYSA-N
XLogP3.43
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-4-ol;hydrochloride
CID 171700056
1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 75439270
4-[[2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine
CID 167786530
4-methyl-1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120909460
(4aR,8aR)-6-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97159786
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
3-[(2-benzylphenoxy)methyl]pyridine
CID 112814185
3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 154806867
2-(4-ethylpiperazin-1-yl)-N-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 119111201
3-[[2-[[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 110149747
2-[2-[[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77080998
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane (CID 126803303) is 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane is FC(F)CN1CCCN(Cc2ccccc2OCc2cccnc2)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane?
The InChIKey is IDMAWEYMKTVZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O/c21-20(22)15-25-10-4-9-24(11-12-25)14-18-6-1-2-7-19(18)26-16-17-5-3-8-23-13-17/h1-3,5-8,13,20H,4,9-12,14-16H2.
What are the key properties of 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane?
1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane has a molecular weight of 361.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 126803303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).