22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one

C22H13N3O — CID 71277216

IUPAC22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one
SMILESCc1cc2c3ccccc3n3c(=O)c4cc5ccccc5nc4c(n1)c23
InChIInChI=1S/C22H13N3O/c1-12-10-15-14-7-3-5-9-18(14)25-21(15)20(23-12)19-16(22(25)26)11-13-6-2-4-8-17(13)24-19/h2-11H,1H3
InChIKeyBDPHRCKBKYLJNI-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.45
Rot. Bonds

About 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one

22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one (PubChem CID 71277216) has the molecular formula C22H13N3O and a molecular weight of 335.37 g/mol. Its IUPAC name is 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one.

Molecular Properties

Compound Name22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one
PubChem CID71277216
Molecular FormulaC22H13N3O
Molecular Weight335.37 g/mol
Exact Mass335.11
IUPAC Name22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one
SMILESCc1cc2c3ccccc3n3c(=O)c4cc5ccccc5nc4c(n1)c23
InChIInChI=1S/C22H13N3O/c1-12-10-15-14-7-3-5-9-18(14)25-21(15)20(23-12)19-16(22(25)26)11-13-6-2-4-8-17(13)24-19/h2-11H,1H3
InChIKeyBDPHRCKBKYLJNI-UHFFFAOYSA-N
XLogP4.45
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one?
The IUPAC name of 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one (CID 71277216) is 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one.
What is the SMILES notation for 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one?
The canonical SMILES for 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one is Cc1cc2c3ccccc3n3c(=O)c4cc5ccccc5nc4c(n1)c23.
What is the InChIKey of 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one?
The InChIKey is BDPHRCKBKYLJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O/c1-12-10-15-14-7-3-5-9-18(14)25-21(15)20(23-12)19-16(22(25)26)11-13-6-2-4-8-17(13)24-19/h2-11H,1H3.
What are the key properties of 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one?
22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one has a molecular weight of 335.37 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(23),2,4,6,8,10,14,16,18,20(24),21-undecaen-12-one is sourced from PubChem (CID 71277216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).