4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one

C24H16N2O — CID 2876252

IUPAC4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2c2nc3ccccc3n21
InChIInChI=1S/C24H16N2O/c27-24-22-20-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)20)21(22)23-25-17-11-5-6-12-18(17)26(23)24/h1-12,19-22H
InChIKeyYKWULJVVXOGHSJ-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.68
Rot. Bonds

About 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one

4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one (PubChem CID 2876252) has the molecular formula C24H16N2O and a molecular weight of 348.41 g/mol. Its IUPAC name is 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one.

Molecular Properties

Compound Name4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one
PubChem CID2876252
Molecular FormulaC24H16N2O
Molecular Weight348.41 g/mol
Exact Mass348.13
IUPAC Name4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2c2nc3ccccc3n21
InChIInChI=1S/C24H16N2O/c27-24-22-20-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)20)21(22)23-25-17-11-5-6-12-18(17)26(23)24/h1-12,19-22H
InChIKeyYKWULJVVXOGHSJ-UHFFFAOYSA-N
XLogP4.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one?
The IUPAC name of 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one (CID 2876252) is 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one.
What is the SMILES notation for 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one?
The canonical SMILES for 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one is O=C1C2C3c4ccccc4C(c4ccccc43)C2c2nc3ccccc3n21.
What is the InChIKey of 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one?
The InChIKey is YKWULJVVXOGHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O/c27-24-22-20-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)20)21(22)23-25-17-11-5-6-12-18(17)26(23)24/h1-12,19-22H.
What are the key properties of 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one?
4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one has a molecular weight of 348.41 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diazaheptacyclo[12.6.6.02,13.03,11.05,10.015,20.021,26]hexacosa-3,5,7,9,15,17,19,21,23,25-decaen-12-one is sourced from PubChem (CID 2876252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).