(9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone

C13H17N7O5 — CID 137084520

IUPAC(9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone
SMILESCCC1NC(=O)N2CCC[C@H]2C(=O)NC(=O)NC(=O)Nc2nnc1o2
InChIInChI=1S/C13H17N7O5/c1-2-6-9-18-19-12(25-9)17-11(23)16-10(22)15-8(21)7-4-3-5-20(7)13(24)14-6/h6-7H,2-5H2,1H3,(H,14,24)(H3,15,16,17,19,21,22,23)/t6?,7-/m0/s1
InChIKeyMDPBHYXPGGRYFO-MLWJPKLSSA-N
MW351.32 g/mol
LogP0.07
Rot. Bonds1

About (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone

(9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone (PubChem CID 137084520) has the molecular formula C13H17N7O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone.

Molecular Properties

Compound Name(9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone
PubChem CID137084520
Molecular FormulaC13H17N7O5
Molecular Weight351.32 g/mol
Exact Mass351.13
IUPAC Name(9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone
SMILESCCC1NC(=O)N2CCC[C@H]2C(=O)NC(=O)NC(=O)Nc2nnc1o2
InChIInChI=1S/C13H17N7O5/c1-2-6-9-18-19-12(25-9)17-11(23)16-10(22)15-8(21)7-4-3-5-20(7)13(24)14-6/h6-7H,2-5H2,1H3,(H,14,24)(H3,15,16,17,19,21,22,23)/t6?,7-/m0/s1
InChIKeyMDPBHYXPGGRYFO-MLWJPKLSSA-N
XLogP0.07
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone?
The IUPAC name of (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone (CID 137084520) is (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone.
What is the SMILES notation for (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone?
The canonical SMILES for (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone is CCC1NC(=O)N2CCC[C@H]2C(=O)NC(=O)NC(=O)Nc2nnc1o2.
What is the InChIKey of (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone?
The InChIKey is MDPBHYXPGGRYFO-MLWJPKLSSA-N. The full InChI is InChI=1S/C13H17N7O5/c1-2-6-9-18-19-12(25-9)17-11(23)16-10(22)15-8(21)7-4-3-5-20(7)13(24)14-6/h6-7H,2-5H2,1H3,(H,14,24)(H3,15,16,17,19,21,22,23)/t6?,7-/m0/s1.
What are the key properties of (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone?
(9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone has a molecular weight of 351.32 g/mol, XLogP of 0.07, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-ethyl-19-oxa-3,5,11,13,15,17,18-heptazatricyclo[14.2.1.05,9]nonadeca-1(18),16-diene-4,10,12,14-tetrone is sourced from PubChem (CID 137084520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).