3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine

C14H16N2O — CID 135367400

IUPAC3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
SMILESCc1cccc(-c2noc3c2CCNCC3)c1
InChIInChI=1S/C14H16N2O/c1-10-3-2-4-11(9-10)14-12-5-7-15-8-6-13(12)17-16-14/h2-4,9,15H,5-8H2,1H3
InChIKeyRTQQHWAYUSQYSP-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.34
Rot. Bonds1

About 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine

3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine (PubChem CID 135367400) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
PubChem CID135367400
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
SMILESCc1cccc(-c2noc3c2CCNCC3)c1
InChIInChI=1S/C14H16N2O/c1-10-3-2-4-11(9-10)14-12-5-7-15-8-6-13(12)17-16-14/h2-4,9,15H,5-8H2,1H3
InChIKeyRTQQHWAYUSQYSP-UHFFFAOYSA-N
XLogP2.34
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
The IUPAC name of 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine (CID 135367400) is 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine.
What is the SMILES notation for 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
The canonical SMILES for 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine is Cc1cccc(-c2noc3c2CCNCC3)c1.
What is the InChIKey of 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
The InChIKey is RTQQHWAYUSQYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-3-2-4-11(9-10)14-12-5-7-15-8-6-13(12)17-16-14/h2-4,9,15H,5-8H2,1H3.
What are the key properties of 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine has a molecular weight of 228.30 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine is sourced from PubChem (CID 135367400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).