3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

C22H13NO2 — CID 58434746

IUPAC3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione
SMILESO=C1CC(=O)c2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIInChI=1S/C22H13NO2/c24-16-10-17(25)21-19-13-7-3-4-8-15(13)23-22(19)14-9-11-5-1-2-6-12(11)18(14)20(16)21/h1-8,23H,9-10H2
InChIKeyOXQIFGTWUSJIPI-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.66
Rot. Bonds

About 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione (PubChem CID 58434746) has the molecular formula C22H13NO2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione
PubChem CID58434746
Molecular FormulaC22H13NO2
Molecular Weight323.35 g/mol
Exact Mass323.09
IUPAC Name3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione
SMILESO=C1CC(=O)c2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIInChI=1S/C22H13NO2/c24-16-10-17(25)21-19-13-7-3-4-8-15(13)23-22(19)14-9-11-5-1-2-6-12(11)18(14)20(16)21/h1-8,23H,9-10H2
InChIKeyOXQIFGTWUSJIPI-UHFFFAOYSA-N
XLogP4.66
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione with MolForge

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Related Compounds

9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 158392465
6,12-dibromo-5,11-dihydroindeno[1,2-b]carbazole
CID 159885626
19-bromo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one
CID 19711264
18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 144725899
7,12-dihydroindeno[1,2-a]carbazole
CID 58472013
2-[12-(2-cyanophenyl)-5,11-dihydroindolo[3,2-b]carbazol-6-yl]benzonitrile
CID 155081196
9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
CID 145125960
5,10-dihydroindeno[1,2-b]indole;ethane
CID 143208166
9H-carbazole;bis(9H-fluorene)
CID 158703465
5,6-dihydrobenzo[b]carbazol-11-one
CID 123961016
2-(9H-fluoren-1-yl)-3,4-dimethyl-1-phenyl-9H-carbazole
CID 175536427
2-(9H-fluoren-1-yl)-9H-carbazol-1-amine
CID 172636197

Frequently Asked Questions

What is the IUPAC name of 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione?
The IUPAC name of 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione (CID 58434746) is 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione?
The canonical SMILES for 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione is O=C1CC(=O)c2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1.
What is the InChIKey of 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione?
The InChIKey is OXQIFGTWUSJIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO2/c24-16-10-17(25)21-19-13-7-3-4-8-15(13)23-22(19)14-9-11-5-1-2-6-12(11)18(14)20(16)21/h1-8,23H,9-10H2.
What are the key properties of 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione?
3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione has a molecular weight of 323.35 g/mol, XLogP of 4.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 58434746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).