methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate

C20H23N3O5 — CID 75589099

IUPACmethyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CC3CC(C2)c2cccc(=O)n2C3)o1
InChIInChI=1S/C20H23N3O5/c1-27-20(26)17-6-5-15(28-17)8-21-18(24)12-22-9-13-7-14(11-22)16-3-2-4-19(25)23(16)10-13/h2-6,13-14H,7-12H2,1H3,(H,21,24)
InChIKeyXWCNTDMUVMTOPC-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.96
Rot. Bonds5

About methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate

methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate (PubChem CID 75589099) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate
PubChem CID75589099
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namemethyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)CN2CC3CC(C2)c2cccc(=O)n2C3)o1
InChIInChI=1S/C20H23N3O5/c1-27-20(26)17-6-5-15(28-17)8-21-18(24)12-22-9-13-7-14(11-22)16-3-2-4-19(25)23(16)10-13/h2-6,13-14H,7-12H2,1H3,(H,21,24)
InChIKeyXWCNTDMUVMTOPC-UHFFFAOYSA-N
XLogP0.96
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate (CID 75589099) is methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC(=O)CN2CC3CC(C2)c2cccc(=O)n2C3)o1.
What is the InChIKey of methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate?
The InChIKey is XWCNTDMUVMTOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-27-20(26)17-6-5-15(28-17)8-21-18(24)12-22-9-13-7-14(11-22)16-3-2-4-19(25)23(16)10-13/h2-6,13-14H,7-12H2,1H3,(H,21,24).
What are the key properties of methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate?
methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 75589099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).