(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane

C18H22N2O — CID 125016191

IUPAC(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
SMILESc1ccc(CN2CCOC[C@@H](Cc3ccccn3)C2)cc1
InChIInChI=1S/C18H22N2O/c1-2-6-16(7-3-1)13-20-10-11-21-15-17(14-20)12-18-8-4-5-9-19-18/h1-9,17H,10-15H2/t17-/m0/s1
InChIKeyWYVIEYPVWTXGPD-KRWDZBQOSA-N
MW282.39 g/mol
LogP2.77
Rot. Bonds4

About (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane

(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane (PubChem CID 125016191) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
PubChem CID125016191
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
SMILESc1ccc(CN2CCOC[C@@H](Cc3ccccn3)C2)cc1
InChIInChI=1S/C18H22N2O/c1-2-6-16(7-3-1)13-20-10-11-21-15-17(14-20)12-18-8-4-5-9-19-18/h1-9,17H,10-15H2/t17-/m0/s1
InChIKeyWYVIEYPVWTXGPD-KRWDZBQOSA-N
XLogP2.77
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125014235
6-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 155983978
6-(1H-indol-5-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 127245807
4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
CID 127252378
(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane
CID 125023104
(6R)-4-(pyridin-2-ylmethyl)-1,4-oxazepan-6-ol
CID 75367760
4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol
CID 95847976
(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-oxazepane
CID 124964887
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895
(6R)-6-(pyrazin-2-ylmethyl)-4-(quinolin-4-ylmethyl)-1,4-oxazepane
CID 124957727
cyclohexyl-[6-(pyridin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 155983969
4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane
CID 102604299

Frequently Asked Questions

What is the IUPAC name of (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane (CID 125016191) is (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane is c1ccc(CN2CCOC[C@@H](Cc3ccccn3)C2)cc1.
What is the InChIKey of (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane?
The InChIKey is WYVIEYPVWTXGPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O/c1-2-6-16(7-3-1)13-20-10-11-21-15-17(14-20)12-18-8-4-5-9-19-18/h1-9,17H,10-15H2/t17-/m0/s1.
What are the key properties of (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane?
(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane has a molecular weight of 282.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 125016191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).