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

C17H21N3O3 — CID 86299716

IUPAC7-ethyl-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one
SMILESCCN1CCCCCCOc2cc(ccn2)-c2nc(co2)C1=O
InChIInChI=1S/C17H21N3O3/c1-2-20-9-5-3-4-6-10-22-15-11-13(7-8-18-15)16-19-14(12-23-16)17(20)21/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyQMYFRHMDTANEME-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.15
Rot. Bonds1

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

7-ethyl-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 86299716) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 7-ethyl-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 Name7-ethyl-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one
PubChem CID86299716
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name7-ethyl-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one
SMILESCCN1CCCCCCOc2cc(ccn2)-c2nc(co2)C1=O
InChIInChI=1S/C17H21N3O3/c1-2-20-9-5-3-4-6-10-22-15-11-13(7-8-18-15)16-19-14(12-23-16)17(20)21/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyQMYFRHMDTANEME-UHFFFAOYSA-N
XLogP3.15
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-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 7-ethyl-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one (CID 86299716) is 7-ethyl-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 7-ethyl-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 7-ethyl-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one is CCN1CCCCCCOc2cc(ccn2)-c2nc(co2)C1=O.
What is the InChIKey of 7-ethyl-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 QMYFRHMDTANEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-20-9-5-3-4-6-10-22-15-11-13(7-8-18-15)16-19-14(12-23-16)17(20)21/h7-8,11-12H,2-6,9-10H2,1H3.
What are the key properties of 7-ethyl-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one?
7-ethyl-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 315.37 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-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 86299716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).