3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one

C20H22N2O2 — CID 110670755

IUPAC3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCN3CCOc4cccc2c43)cc1
InChIInChI=1S/C20H22N2O2/c1-15-5-7-16(8-6-15)9-10-19(23)22-12-11-21-13-14-24-18-4-2-3-17(22)20(18)21/h2-8H,9-14H2,1H3
InChIKeyCQGLAAUXPWKEFP-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.17
Rot. Bonds3

About 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one

3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one (PubChem CID 110670755) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one
PubChem CID110670755
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCN3CCOc4cccc2c43)cc1
InChIInChI=1S/C20H22N2O2/c1-15-5-7-16(8-6-15)9-10-19(23)22-12-11-21-13-14-24-18-4-2-3-17(22)20(18)21/h2-8H,9-14H2,1H3
InChIKeyCQGLAAUXPWKEFP-UHFFFAOYSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
CID 75440676
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
CID 128559841
furan-2-yl(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)methanone
CID 110670703
N-tert-butyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carboxamide
CID 110670838
1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)-2-quinolin-8-ylethanone
CID 75440782
3-(4-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112803742
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
N-[1-(dimethylamino)-4-hydroxybutan-2-yl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-10-carboxamide
CID 167836716
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl-(6-propan-2-yloxy-2-pyridinyl)methanone
CID 127728475

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one (CID 110670755) is 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one is Cc1ccc(CCC(=O)N2CCN3CCOc4cccc2c43)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one?
The InChIKey is CQGLAAUXPWKEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-15-5-7-16(8-6-15)9-10-19(23)22-12-11-21-13-14-24-18-4-2-3-17(22)20(18)21/h2-8H,9-14H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one?
3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one has a molecular weight of 322.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)propan-1-one is sourced from PubChem (CID 110670755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).