6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione

C22H19NO2 — CID 13412863

IUPAC6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione
SMILESO=C1C2C3CC(C4=C3C3C=CC4C4CC34)C2C(=O)N1c1ccccc1
InChIInChI=1S/C22H19NO2/c24-21-19-15-9-16(18-12-7-6-11(17(15)18)13-8-14(12)13)20(19)22(25)23(21)10-4-2-1-3-5-10/h1-7,11-16,19-20H,8-9H2
InChIKeyIVJRMAAISATZKT-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.19
Rot. Bonds1

About 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione

6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione (PubChem CID 13412863) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione.

Molecular Properties

Compound Name6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione
PubChem CID13412863
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione
SMILESO=C1C2C3CC(C4=C3C3C=CC4C4CC34)C2C(=O)N1c1ccccc1
InChIInChI=1S/C22H19NO2/c24-21-19-15-9-16(18-12-7-6-11(17(15)18)13-8-14(12)13)20(19)22(25)23(21)10-4-2-1-3-5-10/h1-7,11-16,19-20H,8-9H2
InChIKeyIVJRMAAISATZKT-UHFFFAOYSA-N
XLogP3.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1S,2S,6R,7S,8S,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
CID 124785091
(1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
CID 98553702
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 98518522
(1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 125036332
3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione
CID 90482786
(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072338
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione?
The IUPAC name of 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione (CID 13412863) is 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione.
What is the SMILES notation for 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione?
The canonical SMILES for 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione is O=C1C2C3CC(C4=C3C3C=CC4C4CC34)C2C(=O)N1c1ccccc1.
What is the InChIKey of 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione?
The InChIKey is IVJRMAAISATZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c24-21-19-15-9-16(18-12-7-6-11(17(15)18)13-8-14(12)13)20(19)22(25)23(21)10-4-2-1-3-5-10/h1-7,11-16,19-20H,8-9H2.
What are the key properties of 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione?
6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione has a molecular weight of 329.40 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-6-azahexacyclo[9.3.2.13,9.02,10.04,8.012,14]heptadeca-2(10),15-diene-5,7-dione is sourced from PubChem (CID 13412863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).