7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene

C16H16N4O2 — CID 162664396

IUPAC7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
SMILESc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2
InChIInChI=1S/C16H16N4O2/c1-2-12-10-13(3-1)22-9-8-21-7-5-17-15-4-6-20-16(19-15)14(12)11-18-20/h1-4,6,10-11H,5,7-9H2,(H,17,19)
InChIKeyZQWGOPOBEHTGBB-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.22
Rot. Bonds

About 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene

7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene (PubChem CID 162664396) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene.

Molecular Properties

Compound Name7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
PubChem CID162664396
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
SMILESc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2
InChIInChI=1S/C16H16N4O2/c1-2-12-10-13(3-1)22-9-8-21-7-5-17-15-4-6-20-16(19-15)14(12)11-18-20/h1-4,6,10-11H,5,7-9H2,(H,17,19)
InChIKeyZQWGOPOBEHTGBB-UHFFFAOYSA-N
XLogP2.22
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
The IUPAC name of 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene (CID 162664396) is 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene.
What is the SMILES notation for 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
The canonical SMILES for 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene is c1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2.
What is the InChIKey of 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
The InChIKey is ZQWGOPOBEHTGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-12-10-13(3-1)22-9-8-21-7-5-17-15-4-6-20-16(19-15)14(12)11-18-20/h1-4,6,10-11H,5,7-9H2,(H,17,19).
What are the key properties of 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene?
7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene has a molecular weight of 296.33 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene is sourced from PubChem (CID 162664396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).