ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C20H17FN2O5 — CID 59158261

IUPACethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCO3
InChIInChI=1S/C20H17FN2O5/c1-2-27-20(26)14-17(24)15-16-18(28-8-7-23(16)19(14)25)12(10-22-15)9-11-3-5-13(21)6-4-11/h3-6,10,24H,2,7-9H2,1H3
InChIKeyDSWUOPVFYDLWQA-UHFFFAOYSA-N
MW384.36 g/mol
LogP2.40
Rot. Bonds4

About ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 59158261) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID59158261
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Nameethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCO3
InChIInChI=1S/C20H17FN2O5/c1-2-27-20(26)14-17(24)15-16-18(28-8-7-23(16)19(14)25)12(10-22-15)9-11-3-5-13(21)6-4-11/h3-6,10,24H,2,7-9H2,1H3
InChIKeyDSWUOPVFYDLWQA-UHFFFAOYSA-N
XLogP2.40
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 59158261) is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCO3.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is DSWUOPVFYDLWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5/c1-2-27-20(26)14-17(24)15-16-18(28-8-7-23(16)19(14)25)12(10-22-15)9-11-3-5-13(21)6-4-11/h3-6,10,24H,2,7-9H2,1H3.
What are the key properties of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 384.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 59158261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).