3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one

C22H14N2O2 — CID 2059749

IUPAC3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
SMILESO=C(Cn1nc2c3c(cccc3c1=O)-c1ccccc1-2)c1ccccc1
InChIInChI=1S/C22H14N2O2/c25-19(14-7-2-1-3-8-14)13-24-22(26)18-12-6-11-16-15-9-4-5-10-17(15)21(23-24)20(16)18/h1-12H,13H2
InChIKeyROYXGKIYEYGIRK-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.93
Rot. Bonds3

About 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one

3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one (PubChem CID 2059749) has the molecular formula C22H14N2O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one.

Molecular Properties

Compound Name3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
PubChem CID2059749
Molecular FormulaC22H14N2O2
Molecular Weight338.37 g/mol
Exact Mass338.11
IUPAC Name3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
SMILESO=C(Cn1nc2c3c(cccc3c1=O)-c1ccccc1-2)c1ccccc1
InChIInChI=1S/C22H14N2O2/c25-19(14-7-2-1-3-8-14)13-24-22(26)18-12-6-11-16-15-9-4-5-10-17(15)21(23-24)20(16)18/h1-12H,13H2
InChIKeyROYXGKIYEYGIRK-UHFFFAOYSA-N
XLogP3.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-3-yl)acetamide
CID 2052804
4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
4-(4-bromophenyl)-2-phenacylphthalazin-1-one
CID 22333327
2-phenacylphthalazin-1-one
CID 60774188
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
ethyl 2-[4-(2-methylphenyl)-1-oxophthalazin-2-yl]acetate
CID 110193707
3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
CID 155801520
4-chloro-2-phenacylpyridazin-3-one
CID 150825470
2-phenacylpyridazin-3-one
CID 62851024
1-phenyl-2-(1,2,4-triazol-4-yl)ethanone
CID 15459293
N-ethyl-N-(2-methylprop-2-enyl)-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
CID 50976165
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491

Frequently Asked Questions

What is the IUPAC name of 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
The IUPAC name of 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one (CID 2059749) is 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one.
What is the SMILES notation for 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
The canonical SMILES for 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one is O=C(Cn1nc2c3c(cccc3c1=O)-c1ccccc1-2)c1ccccc1.
What is the InChIKey of 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
The InChIKey is ROYXGKIYEYGIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2/c25-19(14-7-2-1-3-8-14)13-24-22(26)18-12-6-11-16-15-9-4-5-10-17(15)21(23-24)20(16)18/h1-12H,13H2.
What are the key properties of 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one?
3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one has a molecular weight of 338.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenacyl-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one is sourced from PubChem (CID 2059749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).