ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate

C14H15N3O4 — CID 6618872

IUPACethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate
SMILESCCOC(=O)CCCn1ncn2c(cc3occc32)c1=O
InChIInChI=1S/C14H15N3O4/c1-2-20-13(18)4-3-6-17-14(19)11-8-12-10(5-7-21-12)16(11)9-15-17/h5,7-9H,2-4,6H2,1H3
InChIKeyNHPRIVBGYOGDGT-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.59
Rot. Bonds5

About ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate

ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate (PubChem CID 6618872) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate
PubChem CID6618872
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate
SMILESCCOC(=O)CCCn1ncn2c(cc3occc32)c1=O
InChIInChI=1S/C14H15N3O4/c1-2-20-13(18)4-3-6-17-14(19)11-8-12-10(5-7-21-12)16(11)9-15-17/h5,7-9H,2-4,6H2,1H3
InChIKeyNHPRIVBGYOGDGT-UHFFFAOYSA-N
XLogP1.59
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate?
The IUPAC name of ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate (CID 6618872) is ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate.
What is the SMILES notation for ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate?
The canonical SMILES for ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate is CCOC(=O)CCCn1ncn2c(cc3occc32)c1=O.
What is the InChIKey of ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate?
The InChIKey is NHPRIVBGYOGDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-20-13(18)4-3-6-17-14(19)11-8-12-10(5-7-21-12)16(11)9-15-17/h5,7-9H,2-4,6H2,1H3.
What are the key properties of ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate?
ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate has a molecular weight of 289.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanoate is sourced from PubChem (CID 6618872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).