3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C20H19NO2 — CID 122385423

IUPAC3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1(CC(=O)c2ccccc2)C(=O)N2CCCc3cccc1c32
InChIInChI=1S/C20H19NO2/c1-20(13-17(22)14-7-3-2-4-8-14)16-11-5-9-15-10-6-12-21(18(15)16)19(20)23/h2-5,7-9,11H,6,10,12-13H2,1H3
InChIKeyVETCCUVMVSETMD-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.51
Rot. Bonds3

About 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 122385423) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID122385423
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1(CC(=O)c2ccccc2)C(=O)N2CCCc3cccc1c32
InChIInChI=1S/C20H19NO2/c1-20(13-17(22)14-7-3-2-4-8-14)16-11-5-9-15-10-6-12-21(18(15)16)19(20)23/h2-5,7-9,11H,6,10,12-13H2,1H3
InChIKeyVETCCUVMVSETMD-UHFFFAOYSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 134968441
3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 102435354
(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione
CID 139094558
(5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione
CID 88953979
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one
CID 102369022
spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione
CID 139236501
(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 15267724
3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 2785059
(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 772929
2-hydroxy-2-phenacylcyclohexane-1,3-dione
CID 102358186
(10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
CID 7438108
8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione
CID 71817777

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 122385423) is 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CC1(CC(=O)c2ccccc2)C(=O)N2CCCc3cccc1c32.
What is the InChIKey of 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is VETCCUVMVSETMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-20(13-17(22)14-7-3-2-4-8-14)16-11-5-9-15-10-6-12-21(18(15)16)19(20)23/h2-5,7-9,11H,6,10,12-13H2,1H3.
What are the key properties of 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 305.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 122385423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).