5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

C20H21N3O — CID 58076743

IUPAC5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCc1cc(C)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C20H21N3O/c1-14-10-15(2)12-16(11-14)23-9-5-7-19-18(13-23)22-20(24-19)17-6-3-4-8-21-17/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyRSFGTEBMGQAINY-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.31
Rot. Bonds2

About 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (PubChem CID 58076743) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
PubChem CID58076743
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCc1cc(C)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C20H21N3O/c1-14-10-15(2)12-16(11-14)23-9-5-7-19-18(13-23)22-20(24-19)17-6-3-4-8-21-17/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyRSFGTEBMGQAINY-UHFFFAOYSA-N
XLogP4.31
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The IUPAC name of 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (CID 58076743) is 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.
What is the SMILES notation for 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The canonical SMILES for 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is Cc1cc(C)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The InChIKey is RSFGTEBMGQAINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-14-10-15(2)12-16(11-14)23-9-5-7-19-18(13-23)22-20(24-19)17-6-3-4-8-21-17/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3.
What are the key properties of 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 319.41 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 58076743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).