6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione

C22H12N4O2 — CID 170193758

IUPAC6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione
SMILESCN1C(=O)c2cnc3c4ccc5c6c(cnc(c7ccc1c2c73)c64)C(=O)N5C
InChIInChI=1S/C22H12N4O2/c1-25-13-5-3-9-17-15(13)11(21(25)27)7-23-19(17)10-4-6-14-16-12(22(28)26(14)2)8-24-20(9)18(10)16/h3-8H,1-2H3
InChIKeyWAFQBCXCKAWQNB-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.71
Rot. Bonds

About 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione

6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione (PubChem CID 170193758) has the molecular formula C22H12N4O2 and a molecular weight of 364.36 g/mol. Its IUPAC name is 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione.

Molecular Properties

Compound Name6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione
PubChem CID170193758
Molecular FormulaC22H12N4O2
Molecular Weight364.36 g/mol
Exact Mass364.10
IUPAC Name6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione
SMILESCN1C(=O)c2cnc3c4ccc5c6c(cnc(c7ccc1c2c73)c64)C(=O)N5C
InChIInChI=1S/C22H12N4O2/c1-25-13-5-3-9-17-15(13)11(21(25)27)7-23-19(17)10-4-6-14-16-12(22(28)26(14)2)8-24-20(9)18(10)16/h3-8H,1-2H3
InChIKeyWAFQBCXCKAWQNB-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.71
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 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione?
The IUPAC name of 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione (CID 170193758) is 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione.
What is the SMILES notation for 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione?
The canonical SMILES for 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione is CN1C(=O)c2cnc3c4ccc5c6c(cnc(c7ccc1c2c73)c64)C(=O)N5C.
What is the InChIKey of 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione?
The InChIKey is WAFQBCXCKAWQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4O2/c1-25-13-5-3-9-17-15(13)11(21(25)27)7-23-19(17)10-4-6-14-16-12(22(28)26(14)2)8-24-20(9)18(10)16/h3-8H,1-2H3.
What are the key properties of 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione?
6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione has a molecular weight of 364.36 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dimethyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione is sourced from PubChem (CID 170193758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).