[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C22H26N2O2 — CID 110219458

IUPAC[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1ccc(C2CC3CCC(C2)N3C(=O)c2noc3c2CCCC3)cc1
InChIInChI=1S/C22H26N2O2/c1-14-6-8-15(9-7-14)16-12-17-10-11-18(13-16)24(17)22(25)21-19-4-2-3-5-20(19)26-23-21/h6-9,16-18H,2-5,10-13H2,1H3
InChIKeyIKGYVLOMQDHEBK-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.41
Rot. Bonds2

About [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 110219458) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID110219458
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1ccc(C2CC3CCC(C2)N3C(=O)c2noc3c2CCCC3)cc1
InChIInChI=1S/C22H26N2O2/c1-14-6-8-15(9-7-14)16-12-17-10-11-18(13-16)24(17)22(25)21-19-4-2-3-5-20(19)26-23-21/h6-9,16-18H,2-5,10-13H2,1H3
InChIKeyIKGYVLOMQDHEBK-UHFFFAOYSA-N
XLogP4.41
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 110219458) is [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1ccc(C2CC3CCC(C2)N3C(=O)c2noc3c2CCCC3)cc1.
What is the InChIKey of [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is IKGYVLOMQDHEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-14-6-8-15(9-7-14)16-12-17-10-11-18(13-16)24(17)22(25)21-19-4-2-3-5-20(19)26-23-21/h6-9,16-18H,2-5,10-13H2,1H3.
What are the key properties of [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 350.46 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 110219458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).