N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

C21H21N3O2 — CID 53140452

IUPACN-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)c1
InChIInChI=1S/C21H21N3O2/c1-14(25)15-5-3-7-18(11-15)22-21(26)24-10-9-17-12-23(2)19-8-4-6-16(13-24)20(17)19/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,26)
InChIKeyIMENOPVIURAWQU-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.97
Rot. Bonds2

About N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (PubChem CID 53140452) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
PubChem CID53140452
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)c1
InChIInChI=1S/C21H21N3O2/c1-14(25)15-5-3-7-18(11-15)22-21(26)24-10-9-17-12-23(2)19-8-4-6-16(13-24)20(17)19/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,26)
InChIKeyIMENOPVIURAWQU-UHFFFAOYSA-N
XLogP3.97
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140444
N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140337
3-methyl-N-(3,4,5-trimethoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140431
N-(2-bromophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140334
N-(2,5-difluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140353
N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140428
methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate
CID 95094681
(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140299
N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047928
methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
CID 4997667
(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140286
1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone
CID 53140270

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (CID 53140452) is N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is CC(=O)c1cccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The InChIKey is IMENOPVIURAWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14(25)15-5-3-7-18(11-15)22-21(26)24-10-9-17-12-23(2)19-8-4-6-16(13-24)20(17)19/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,26).
What are the key properties of N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is sourced from PubChem (CID 53140452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).