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

C19H19N3O — CID 58076837

IUPAC5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCc1cccc(N2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C19H19N3O/c1-14-6-4-7-15(12-14)22-11-5-9-18-17(13-22)21-19(23-18)16-8-2-3-10-20-16/h2-4,6-8,10,12H,5,9,11,13H2,1H3
InChIKeyYYAMGOIWHKIFLI-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.00
Rot. Bonds2

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

5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (PubChem CID 58076837) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

Compound Name5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
PubChem CID58076837
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCc1cccc(N2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C19H19N3O/c1-14-6-4-7-15(12-14)22-11-5-9-18-17(13-22)21-19(23-18)16-8-2-3-10-20-16/h2-4,6-8,10,12H,5,9,11,13H2,1H3
InChIKeyYYAMGOIWHKIFLI-UHFFFAOYSA-N
XLogP4.00
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The IUPAC name of 5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (CID 58076837) is 5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.
What is the SMILES notation for 5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The canonical SMILES for 5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is Cc1cccc(N2CCCc3oc(-c4ccccn4)nc3C2)c1.
What is the InChIKey of 5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The InChIKey is YYAMGOIWHKIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-14-6-4-7-15(12-14)22-11-5-9-18-17(13-22)21-19(23-18)16-8-2-3-10-20-16/h2-4,6-8,10,12H,5,9,11,13H2,1H3.
What are the key properties of 5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 305.38 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 58076837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).