3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one

C22H12N2O — CID 21019087

IUPAC3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one
SMILESO=c1c2cccc3cccc(c32)c2nc3c4ccccc4ccc3n12
InChIInChI=1S/C22H12N2O/c25-22-17-10-4-7-14-6-3-9-16(19(14)17)21-23-20-15-8-2-1-5-13(15)11-12-18(20)24(21)22/h1-12H
InChIKeyAKLAURIIGRAIFX-UHFFFAOYSA-N
MW320.35 g/mol
LogP4.75
Rot. Bonds

About 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one

3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one (PubChem CID 21019087) has the molecular formula C22H12N2O and a molecular weight of 320.35 g/mol. Its IUPAC name is 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one.

Molecular Properties

Compound Name3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one
PubChem CID21019087
Molecular FormulaC22H12N2O
Molecular Weight320.35 g/mol
Exact Mass320.09
IUPAC Name3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one
SMILESO=c1c2cccc3cccc(c32)c2nc3c4ccccc4ccc3n12
InChIInChI=1S/C22H12N2O/c25-22-17-10-4-7-14-6-3-9-16(19(14)17)21-23-20-15-8-2-1-5-13(15)11-12-18(20)24(21)22/h1-12H
InChIKeyAKLAURIIGRAIFX-UHFFFAOYSA-N
XLogP4.75
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one?
The IUPAC name of 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one (CID 21019087) is 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one.
What is the SMILES notation for 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one?
The canonical SMILES for 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one is O=c1c2cccc3cccc(c32)c2nc3c4ccccc4ccc3n12.
What is the InChIKey of 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one?
The InChIKey is AKLAURIIGRAIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O/c25-22-17-10-4-7-14-6-3-9-16(19(14)17)21-23-20-15-8-2-1-5-13(15)11-12-18(20)24(21)22/h1-12H.
What are the key properties of 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one?
3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one has a molecular weight of 320.35 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-diazahexacyclo[14.7.1.02,14.04,13.05,10.020,24]tetracosa-1(23),2,4(13),5,7,9,11,16,18,20(24),21-undecaen-15-one is sourced from PubChem (CID 21019087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).