4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane

C18H23N3O — CID 127252378

IUPAC4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
SMILESc1ccc(CCN2CCOCC(Cc3ncccn3)C2)cc1
InChIInChI=1S/C18H23N3O/c1-2-5-16(6-3-1)7-10-21-11-12-22-15-17(14-21)13-18-19-8-4-9-20-18/h1-6,8-9,17H,7,10-15H2
InChIKeyGBFIMVOBWJOLCP-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.21
Rot. Bonds5

About 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane

4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane (PubChem CID 127252378) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
PubChem CID127252378
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
SMILESc1ccc(CCN2CCOCC(Cc3ncccn3)C2)cc1
InChIInChI=1S/C18H23N3O/c1-2-5-16(6-3-1)7-10-21-11-12-22-15-17(14-21)13-18-19-8-4-9-20-18/h1-6,8-9,17H,7,10-15H2
InChIKeyGBFIMVOBWJOLCP-UHFFFAOYSA-N
XLogP2.21
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125016191
methane;4-(2-phenylethyl)morpholine
CID 143698819
(6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
CID 124954668
pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961736
2-[(6S)-6-benzyl-1,4-oxazepan-4-yl]acetamide
CID 124942878
4-(2-phenylethyl)-2-(pyridin-3-ylmethyl)morpholine
CID 102604196
(2S)-4-(2-phenylethyl)-2-(pyridin-3-ylmethyl)morpholine
CID 124945226
4-[2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 154829699
6-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 155983978
(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 124953603
2-ethyl-4-(2-phenylethyl)morpholine
CID 59586000
1-[2-(1,4-dioxan-2-yl)ethyl]-4-(2-phenylethyl)piperazine
CID 138806270

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane (CID 127252378) is 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane is c1ccc(CCN2CCOCC(Cc3ncccn3)C2)cc1.
What is the InChIKey of 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane?
The InChIKey is GBFIMVOBWJOLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-5-16(6-3-1)7-10-21-11-12-22-15-17(14-21)13-18-19-8-4-9-20-18/h1-6,8-9,17H,7,10-15H2.
What are the key properties of 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane?
4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane has a molecular weight of 297.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 127252378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).