10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C25H24N2O3 — CID 73402660

IUPAC10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3c(C)cccc3C)C(=O)C42)cc1
InChIInChI=1S/C25H24N2O3/c1-12-7-9-15(10-8-12)21-20-16-11-17(23(20)30-26-21)19-18(16)24(28)27(25(19)29)22-13(2)5-4-6-14(22)3/h4-10,16-20,23H,11H2,1-3H3
InChIKeyGPLUHJOUZCAPTL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.79
Rot. Bonds2

About 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 73402660) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID73402660
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3c(C)cccc3C)C(=O)C42)cc1
InChIInChI=1S/C25H24N2O3/c1-12-7-9-15(10-8-12)21-20-16-11-17(23(20)30-26-21)19-18(16)24(28)27(25(19)29)22-13(2)5-4-6-14(22)3/h4-10,16-20,23H,11H2,1-3H3
InChIKeyGPLUHJOUZCAPTL-UHFFFAOYSA-N
XLogP3.79
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072854
(1S,2R,6S,7S,8S,12S)-10-(2,6-dimethylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898709
(1R,2S,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124797623
(1R,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124797626
(1S,2R,6R,7S,8S,12R)-10-(4-chlorophenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124812475
[4-[(1R,2S,6R,7S,8S,12R)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771721
(1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 18555953
ethyl 4-[(1S,2R,6S,7S,8R,12S)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]benzoate
CID 51666098
(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072911
2-[5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 4888855
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
(1S,2R,6S,7S,8S,12S)-5-(4-nitrophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898717

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 73402660) is 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is Cc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3c(C)cccc3C)C(=O)C42)cc1.
What is the InChIKey of 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is GPLUHJOUZCAPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-12-7-9-15(10-8-12)21-20-16-11-17(23(20)30-26-21)19-18(16)24(28)27(25(19)29)22-13(2)5-4-6-14(22)3/h4-10,16-20,23H,11H2,1-3H3.
What are the key properties of 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 400.48 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 73402660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).