12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one

C22H24N2O2 — CID 5149800

IUPAC12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one
SMILESO=C1CC2OCCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
InChIInChI=1S/C22H24N2O2/c25-19-11-17-20-14-10-18-22(7-8-23(18)12-13(14)4-3-9-26-17)15-5-1-2-6-16(15)24(19)21(20)22/h1-2,4-6,14,17-18,20-21H,3,7-12H2
InChIKeyJZPQUTFYCZLWNT-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.48
Rot. Bonds

About 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one

12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one (PubChem CID 5149800) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one.

Molecular Properties

Compound Name12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one
PubChem CID5149800
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one
SMILESO=C1CC2OCCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
InChIInChI=1S/C22H24N2O2/c25-19-11-17-20-14-10-18-22(7-8-23(18)12-13(14)4-3-9-26-17)15-5-1-2-6-16(15)24(19)21(20)22/h1-2,4-6,14,17-18,20-21H,3,7-12H2
InChIKeyJZPQUTFYCZLWNT-UHFFFAOYSA-N
XLogP2.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one?
The IUPAC name of 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one (CID 5149800) is 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one.
What is the SMILES notation for 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one?
The canonical SMILES for 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one is O=C1CC2OCCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46.
What is the InChIKey of 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one?
The InChIKey is JZPQUTFYCZLWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c25-19-11-17-20-14-10-18-22(7-8-23(18)12-13(14)4-3-9-26-17)15-5-1-2-6-16(15)24(19)21(20)22/h1-2,4-6,14,17-18,20-21H,3,7-12H2.
What are the key properties of 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one?
12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one has a molecular weight of 348.45 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one is sourced from PubChem (CID 5149800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).