8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

C17H14ClN3O4 — CID 16822024

IUPAC8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1)C1=C(COC1=O)N2
InChIInChI=1S/C17H14ClN3O4/c1-2-21-14-13(15(22)20-17(21)24)11(8-3-5-9(18)6-4-8)12-10(19-14)7-25-16(12)23/h3-6,11,19H,2,7H2,1H3,(H,20,22,24)
InChIKeySLWPFZUDYLJXOB-UHFFFAOYSA-N
MW359.77 g/mol
LogP1.58
Rot. Bonds2

About 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (PubChem CID 16822024) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.

Molecular Properties

Compound Name8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
PubChem CID16822024
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1)C1=C(COC1=O)N2
InChIInChI=1S/C17H14ClN3O4/c1-2-21-14-13(15(22)20-17(21)24)11(8-3-5-9(18)6-4-8)12-10(19-14)7-25-16(12)23/h3-6,11,19H,2,7H2,1H3,(H,20,22,24)
InChIKeySLWPFZUDYLJXOB-UHFFFAOYSA-N
XLogP1.58
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The IUPAC name of 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (CID 16822024) is 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.
What is the SMILES notation for 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The canonical SMILES for 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1)C1=C(COC1=O)N2.
What is the InChIKey of 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The InChIKey is SLWPFZUDYLJXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-2-21-14-13(15(22)20-17(21)24)11(8-3-5-9(18)6-4-8)12-10(19-14)7-25-16(12)23/h3-6,11,19H,2,7H2,1H3,(H,20,22,24).
What are the key properties of 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione has a molecular weight of 359.77 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-13-ethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is sourced from PubChem (CID 16822024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).