2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone

C14H20N8O6 — CID 126707222

IUPAC2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone
SMILESCCCN1C(=O)NC(=O)NC(=O)NC(=O)NC(=O)NCc2nnc(o2)C1CC
InChIInChI=1S/C14H20N8O6/c1-3-5-22-7(4-2)9-21-20-8(28-9)6-15-10(23)16-11(24)17-12(25)18-13(26)19-14(22)27/h7H,3-6H2,1-2H3,(H5,15,16,17,18,19,23,24,25,26,27)
InChIKeyZRLFRBFLBSIVBX-UHFFFAOYSA-N
MW396.36 g/mol
LogP0.29
Rot. Bonds3

About 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone

2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone (PubChem CID 126707222) has the molecular formula C14H20N8O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone.

Molecular Properties

Compound Name2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone
PubChem CID126707222
Molecular FormulaC14H20N8O6
Molecular Weight396.36 g/mol
Exact Mass396.15
IUPAC Name2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone
SMILESCCCN1C(=O)NC(=O)NC(=O)NC(=O)NC(=O)NCc2nnc(o2)C1CC
InChIInChI=1S/C14H20N8O6/c1-3-5-22-7(4-2)9-21-20-8(28-9)6-15-10(23)16-11(24)17-12(25)18-13(26)19-14(22)27/h7H,3-6H2,1-2H3,(H5,15,16,17,18,19,23,24,25,26,27)
InChIKeyZRLFRBFLBSIVBX-UHFFFAOYSA-N
XLogP0.29
TPSA187.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone?
The IUPAC name of 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone (CID 126707222) is 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone.
What is the SMILES notation for 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone?
The canonical SMILES for 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone is CCCN1C(=O)NC(=O)NC(=O)NC(=O)NC(=O)NCc2nnc(o2)C1CC.
What is the InChIKey of 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone?
The InChIKey is ZRLFRBFLBSIVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8O6/c1-3-5-22-7(4-2)9-21-20-8(28-9)6-15-10(23)16-11(24)17-12(25)18-13(26)19-14(22)27/h7H,3-6H2,1-2H3,(H5,15,16,17,18,19,23,24,25,26,27).
What are the key properties of 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone?
2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone has a molecular weight of 396.36 g/mol, XLogP of 0.29, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-propyl-18-oxa-3,5,7,9,11,13,16,17-octazabicyclo[13.2.1]octadeca-1(17),15-diene-4,6,8,10,12-pentone is sourced from PubChem (CID 126707222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).