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

C20H20FN3O — CID 58077276

IUPAC5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCc1cc(F)cc(N2CCC(C)c3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C20H20FN3O/c1-13-9-15(21)11-16(10-13)24-8-6-14(2)19-18(12-24)23-20(25-19)17-5-3-4-7-22-17/h3-5,7,9-11,14H,6,8,12H2,1-2H3
InChIKeyPQDVLOMNWIOKHY-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.70
Rot. Bonds2

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

5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (PubChem CID 58077276) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

Compound Name5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
PubChem CID58077276
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCc1cc(F)cc(N2CCC(C)c3oc(-c4ccccn4)nc3C2)c1
InChIInChI=1S/C20H20FN3O/c1-13-9-15(21)11-16(10-13)24-8-6-14(2)19-18(12-24)23-20(25-19)17-5-3-4-7-22-17/h3-5,7,9-11,14H,6,8,12H2,1-2H3
InChIKeyPQDVLOMNWIOKHY-UHFFFAOYSA-N
XLogP4.70
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The IUPAC name of 5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (CID 58077276) is 5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.
What is the SMILES notation for 5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The canonical SMILES for 5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is Cc1cc(F)cc(N2CCC(C)c3oc(-c4ccccn4)nc3C2)c1.
What is the InChIKey of 5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The InChIKey is PQDVLOMNWIOKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-13-9-15(21)11-16(10-13)24-8-6-14(2)19-18(12-24)23-20(25-19)17-5-3-4-7-22-17/h3-5,7,9-11,14H,6,8,12H2,1-2H3.
What are the key properties of 5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 337.40 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-methylphenyl)-8-methyl-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 58077276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).