15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

C22H14N2O2 — CID 10042751

IUPAC15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESO=C1c2cccc3cc4ccccc4c(c23)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H14N2O2/c25-21-18-10-5-7-15-12-14-6-1-2-9-17(14)20(19(15)18)22(26)24(21)13-16-8-3-4-11-23-16/h1-12H,13H2
InChIKeyKBZFSIBOBYMSKS-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.18
Rot. Bonds2

About 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (PubChem CID 10042751) has the molecular formula C22H14N2O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.

Molecular Properties

Compound Name15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
PubChem CID10042751
Molecular FormulaC22H14N2O2
Molecular Weight338.37 g/mol
Exact Mass338.11
IUPAC Name15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESO=C1c2cccc3cc4ccccc4c(c23)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H14N2O2/c25-21-18-10-5-7-15-12-14-6-1-2-9-17(14)20(19(15)18)22(26)24(21)13-16-8-3-4-11-23-16/h1-12H,13H2
InChIKeyKBZFSIBOBYMSKS-UHFFFAOYSA-N
XLogP4.18
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The IUPAC name of 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (CID 10042751) is 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.
What is the SMILES notation for 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The canonical SMILES for 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1Cc1ccccn1.
What is the InChIKey of 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The InChIKey is KBZFSIBOBYMSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2/c25-21-18-10-5-7-15-12-14-6-1-2-9-17(14)20(19(15)18)22(26)24(21)13-16-8-3-4-11-23-16/h1-12H,13H2.
What are the key properties of 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione has a molecular weight of 338.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(pyridin-2-ylmethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is sourced from PubChem (CID 10042751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).