11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone

C12H17N7O5 — CID 137084514

IUPAC11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone
SMILESCCC1c2nnc(o2)NC(=O)NC(=O)NC(=O)CNC(=O)N1CC
InChIInChI=1S/C12H17N7O5/c1-3-6-8-17-18-11(24-8)16-10(22)15-9(21)14-7(20)5-13-12(23)19(6)4-2/h6H,3-5H2,1-2H3,(H,13,23)(H3,14,15,16,18,20,21,22)
InChIKeyAMZNULBJDZRPGD-UHFFFAOYSA-N
MW339.31 g/mol
LogP-0.08
Rot. Bonds2

About 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone

11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone (PubChem CID 137084514) has the molecular formula C12H17N7O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone.

Molecular Properties

Compound Name11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone
PubChem CID137084514
Molecular FormulaC12H17N7O5
Molecular Weight339.31 g/mol
Exact Mass339.13
IUPAC Name11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone
SMILESCCC1c2nnc(o2)NC(=O)NC(=O)NC(=O)CNC(=O)N1CC
InChIInChI=1S/C12H17N7O5/c1-3-6-8-17-18-11(24-8)16-10(22)15-9(21)14-7(20)5-13-12(23)19(6)4-2/h6H,3-5H2,1-2H3,(H,13,23)(H3,14,15,16,18,20,21,22)
InChIKeyAMZNULBJDZRPGD-UHFFFAOYSA-N
XLogP-0.08
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone with MolForge

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Related Compounds

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Acetamide, 2-(diethylamino)-N-(5-propyl-1,3,4-oxadiazol-2-yl)-
CID 3073227
Acetamide, 2-(dipropylamino)-N-(5-propyl-1,3,4-oxadiazol-2-yl)-
CID 3073230
5-[1-(propylamino)ethyl]-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine
CID 106963929
5-[1-(ethylamino)ethyl]-N-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-amine
CID 113898363
tert-Butyl [(1S)-1-{5-[(aminocarbonyl)amino]-1,3,4-oxadiazol-2-yl}-2,2-dimethylpropyl]carbamate
CID 58124724
tert-butyl-[(1S)-1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamic acid
CID 66952381
tert-butyl N-[1-[5-(carbamoylamino)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 70969152
3-Butyl-2-ethyl-19-oxa-3,5,7,9,12,14,17,18-octazabicyclo[14.2.1]nonadeca-1(18),16-diene-4,6,8,11,13-pentone
CID 126707221
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
(3S)-N-(formylcarbamoyl)-3-methyl-1-[2-[1-[5-(methylamino)-1,3,4-oxadiazol-2-yl]propylamino]acetyl]pyrrolidine-2-carboxamide
CID 126707232
2-Ethyl-16-oxa-3,5,8,11,14,15-hexazabicyclo[11.2.1]hexadeca-1(15),13-diene-4,7,10-trione
CID 126707234

Frequently Asked Questions

What is the IUPAC name of 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone?
The IUPAC name of 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone (CID 137084514) is 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone.
What is the SMILES notation for 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone?
The canonical SMILES for 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone is CCC1c2nnc(o2)NC(=O)NC(=O)NC(=O)CNC(=O)N1CC.
What is the InChIKey of 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone?
The InChIKey is AMZNULBJDZRPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O5/c1-3-6-8-17-18-11(24-8)16-10(22)15-9(21)14-7(20)5-13-12(23)19(6)4-2/h6H,3-5H2,1-2H3,(H,13,23)(H3,14,15,16,18,20,21,22).
What are the key properties of 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone?
11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone has a molecular weight of 339.31 g/mol, XLogP of -0.08, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-diethyl-16-oxa-2,4,6,9,11,14,15-heptazabicyclo[11.2.1]hexadeca-1(15),13-diene-3,5,7,10-tetrone is sourced from PubChem (CID 137084514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).