3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one

C15H17N3O3 — CID 86299790

IUPAC3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one
SMILESO=C1NCCCCCCOc2cc(ccn2)-c2nc1co2
InChIInChI=1S/C15H17N3O3/c19-14-12-10-21-15(18-12)11-5-7-16-13(9-11)20-8-4-2-1-3-6-17-14/h5,7,9-10H,1-4,6,8H2,(H,17,19)
InChIKeyZONVDSQEECDNDU-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.42
Rot. Bonds

About 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one

3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one (PubChem CID 86299790) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one.

Molecular Properties

Compound Name3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one
PubChem CID86299790
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one
SMILESO=C1NCCCCCCOc2cc(ccn2)-c2nc1co2
InChIInChI=1S/C15H17N3O3/c19-14-12-10-21-15(18-12)11-5-7-16-13(9-11)20-8-4-2-1-3-6-17-14/h5,7,9-10H,1-4,6,8H2,(H,17,19)
InChIKeyZONVDSQEECDNDU-UHFFFAOYSA-N
XLogP2.42
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one?
The IUPAC name of 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one (CID 86299790) is 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one.
What is the SMILES notation for 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one?
The canonical SMILES for 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one is O=C1NCCCCCCOc2cc(ccn2)-c2nc1co2.
What is the InChIKey of 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one?
The InChIKey is ZONVDSQEECDNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-14-12-10-21-15(18-12)11-5-7-16-13(9-11)20-8-4-2-1-3-6-17-14/h5,7,9-10H,1-4,6,8H2,(H,17,19).
What are the key properties of 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one?
3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one has a molecular weight of 287.32 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one is sourced from PubChem (CID 86299790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).