3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one

C18H22N2O — CID 73164137

IUPAC3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one
SMILESCc1ccc(C23NCCN2C(=O)C2C4CCC(C4)C23)cc1
InChIInChI=1S/C18H22N2O/c1-11-2-6-14(7-3-11)18-16-13-5-4-12(10-13)15(16)17(21)20(18)9-8-19-18/h2-3,6-7,12-13,15-16,19H,4-5,8-10H2,1H3
InChIKeyIUPKVFSHGXDZBY-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.26
Rot. Bonds1

About 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one

3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one (PubChem CID 73164137) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one
PubChem CID73164137
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one
SMILESCc1ccc(C23NCCN2C(=O)C2C4CCC(C4)C23)cc1
InChIInChI=1S/C18H22N2O/c1-11-2-6-14(7-3-11)18-16-13-5-4-12(10-13)15(16)17(21)20(18)9-8-19-18/h2-3,6-7,12-13,15-16,19H,4-5,8-10H2,1H3
InChIKeyIUPKVFSHGXDZBY-UHFFFAOYSA-N
XLogP2.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(p-Tolyl)-1,4-diazabicyclo[3.3.0]octan-8-one
CID 16462825
2,2'-[(benzylazanediyl)bis(methylene)]di(hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione)
CID 3122303
6,9-Methano-7,9b-diphenyl-1,2,3,5a,6,7,8,9,9a,9b-decahydroimidazo [2,1-a]isoindol-5-one
CID 168306534
3-(3-Oxo-4,6-diazatricyclo[6.3.0.02,6]undecan-5-yl)benzonitrile
CID 132307590
7,10-Methano-10b-p-tolyl-1,2,3,4,6a,7,8,9,10,10a-decahydropyrimido[2,3-a]isoindol-6-one
CID 73164138
6,9-Methano-2-methyl-9b-p-tolyl-2,3,5a,6,7,8,9,9a-octahydroimidazo[2,3-a]isoindol-5-one
CID 129707915
1-[2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea
CID 166233885
6,7a-diphenyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one
CID 21398390
7a-(4-tert-butylphenyl)-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one
CID 21398404
9b-Phenyldecahydro-5H-imidazo[2,1-a]isoindol-5-one
CID 21494600
9b-(4-propan-2-ylphenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one
CID 59025762
2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 131975062

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one?
The IUPAC name of 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one (CID 73164137) is 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one.
What is the SMILES notation for 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one?
The canonical SMILES for 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one is Cc1ccc(C23NCCN2C(=O)C2C4CCC(C4)C23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one?
The InChIKey is IUPKVFSHGXDZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-11-2-6-14(7-3-11)18-16-13-5-4-12(10-13)15(16)17(21)20(18)9-8-19-18/h2-3,6-7,12-13,15-16,19H,4-5,8-10H2,1H3.
What are the key properties of 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one?
3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one has a molecular weight of 282.39 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4,7-diazatetracyclo[8.2.1.02,9.03,7]tridecan-8-one is sourced from PubChem (CID 73164137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).