12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one

C20H19NO4 — CID 101006568

IUPAC12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
SMILESCOc1cc2c(cc1OC)C1CC(=O)C(C2)N1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO4/c1-24-18-9-13-8-16-17(22)11-15(14(13)10-19(18)25-2)21(16)20(23)12-6-4-3-5-7-12/h3-7,9-10,15-16H,8,11H2,1-2H3
InChIKeyVEEWGQYYQIXAOT-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.78
Rot. Bonds3

About 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one

12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one (PubChem CID 101006568) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
PubChem CID101006568
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
SMILESCOc1cc2c(cc1OC)C1CC(=O)C(C2)N1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO4/c1-24-18-9-13-8-16-17(22)11-15(14(13)10-19(18)25-2)21(16)20(23)12-6-4-3-5-7-12/h3-7,9-10,15-16H,8,11H2,1-2H3
InChIKeyVEEWGQYYQIXAOT-UHFFFAOYSA-N
XLogP2.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one with MolForge

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Related Compounds

(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
(6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone
CID 101451017
(1R)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 102150725
(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 736117
1-benzoyl-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 14537163
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
4-[1-benzoyl-6-(4-methoxyphenyl)piperidin-2-yl]benzaldehyde
CID 126657946
6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123462493

Frequently Asked Questions

What is the IUPAC name of 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The IUPAC name of 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one (CID 101006568) is 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one.
What is the SMILES notation for 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The canonical SMILES for 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one is COc1cc2c(cc1OC)C1CC(=O)C(C2)N1C(=O)c1ccccc1.
What is the InChIKey of 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The InChIKey is VEEWGQYYQIXAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-24-18-9-13-8-16-17(22)11-15(14(13)10-19(18)25-2)21(16)20(23)12-6-4-3-5-7-12/h3-7,9-10,15-16H,8,11H2,1-2H3.
What are the key properties of 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one has a molecular weight of 337.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one is sourced from PubChem (CID 101006568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).