14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one

C22H16N2O — CID 139223995

IUPAC14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
SMILESCc1cc(C)cc(N2C(=O)c3c4ccccc4nc4cccc2c34)c1
InChIInChI=1S/C22H16N2O/c1-13-10-14(2)12-15(11-13)24-19-9-5-8-18-21(19)20(22(24)25)16-6-3-4-7-17(16)23-18/h3-12H,1-2H3
InChIKeyAXQBKFPIILTIMD-UHFFFAOYSA-N
MW324.38 g/mol
LogP5.30
Rot. Bonds1

About 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one

14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one (PubChem CID 139223995) has the molecular formula C22H16N2O and a molecular weight of 324.38 g/mol. Its IUPAC name is 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one.

Molecular Properties

Compound Name14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
PubChem CID139223995
Molecular FormulaC22H16N2O
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
SMILESCc1cc(C)cc(N2C(=O)c3c4ccccc4nc4cccc2c34)c1
InChIInChI=1S/C22H16N2O/c1-13-10-14(2)12-15(11-13)24-19-9-5-8-18-21(19)20(22(24)25)16-6-3-4-7-17(16)23-18/h3-12H,1-2H3
InChIKeyAXQBKFPIILTIMD-UHFFFAOYSA-N
XLogP5.30
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-14-(4-chlorophenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaen-15-one
CID 139222012
14-[2-(dimethylamino)ethyl]-4-methyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaen-15-one;ethane
CID 144908958
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
3-(3-methylphenyl)-2-thiophen-2-ylquinazolin-4-one
CID 722908
4-methyl-2-pyridin-3-ylpyrrolo[3,4-c]quinoline-1,3-dione
CID 22422576
2-methylquinazolin-3-id-4-one;yttrium
CID 59938499
6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102053151
9-(1,2,2,3-tetramethylperimidin-6-yl)acridine
CID 91199598
14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
CID 160893782
6,13-bis(3,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 163609243
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 5007096
2-(5-chloro-2-methoxyphenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
CID 22422590

Frequently Asked Questions

What is the IUPAC name of 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one?
The IUPAC name of 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one (CID 139223995) is 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one.
What is the SMILES notation for 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one?
The canonical SMILES for 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one is Cc1cc(C)cc(N2C(=O)c3c4ccccc4nc4cccc2c34)c1.
What is the InChIKey of 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one?
The InChIKey is AXQBKFPIILTIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O/c1-13-10-14(2)12-15(11-13)24-19-9-5-8-18-21(19)20(22(24)25)16-6-3-4-7-17(16)23-18/h3-12H,1-2H3.
What are the key properties of 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one?
14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one has a molecular weight of 324.38 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one is sourced from PubChem (CID 139223995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).