ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C21H19FN2O6 — CID 59158254

IUPACethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-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)CC(CO)O3
InChIInChI=1S/C21H19FN2O6/c1-2-29-21(28)15-18(26)16-17-19(30-14(10-25)9-24(17)20(15)27)12(8-23-16)7-11-3-5-13(22)6-4-11/h3-6,8,14,25-26H,2,7,9-10H2,1H3
InChIKeyMCBICFCUAZBMPP-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.76
Rot. Bonds5

About ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-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-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 59158254) has the molecular formula C21H19FN2O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-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-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID59158254
Molecular FormulaC21H19FN2O6
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Nameethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-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)CC(CO)O3
InChIInChI=1S/C21H19FN2O6/c1-2-29-21(28)15-18(26)16-17-19(30-14(10-25)9-24(17)20(15)27)12(8-23-16)7-11-3-5-13(22)6-4-11/h3-6,8,14,25-26H,2,7,9-10H2,1H3
InChIKeyMCBICFCUAZBMPP-UHFFFAOYSA-N
XLogP1.76
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-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-3-(hydroxymethyl)-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-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 59158254) is ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-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-3-(hydroxymethyl)-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-3-(hydroxymethyl)-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)CC(CO)O3.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is MCBICFCUAZBMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6/c1-2-29-21(28)15-18(26)16-17-19(30-14(10-25)9-24(17)20(15)27)12(8-23-16)7-11-3-5-13(22)6-4-11/h3-6,8,14,25-26H,2,7,9-10H2,1H3.
What are the key properties of ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-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-3-(hydroxymethyl)-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 414.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-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 59158254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).