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

C22H20FN3O6 — CID 59158394

IUPACethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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)C[C@@H](C(=O)NC)O3
InChIInChI=1S/C22H20FN3O6/c1-3-31-22(30)15-18(27)16-17-19(32-14(20(28)24-2)10-26(17)21(15)29)12(9-25-16)8-11-4-6-13(23)7-5-11/h4-7,9,14,27H,3,8,10H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyZYVWGVIDEBUJPV-AWEZNQCLSA-N
MW441.42 g/mol
LogP1.52
Rot. Bonds5

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

ethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 59158394) has the molecular formula C22H20FN3O6 and a molecular weight of 441.42 g/mol. Its IUPAC name is ethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID59158394
Molecular FormulaC22H20FN3O6
Molecular Weight441.42 g/mol
Exact Mass441.13
IUPAC Nameethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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)C[C@@H](C(=O)NC)O3
InChIInChI=1S/C22H20FN3O6/c1-3-31-22(30)15-18(27)16-17-19(32-14(20(28)24-2)10-26(17)21(15)29)12(9-25-16)8-11-4-6-13(23)7-5-11/h4-7,9,14,27H,3,8,10H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyZYVWGVIDEBUJPV-AWEZNQCLSA-N
XLogP1.52
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 59158394) is ethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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)C[C@@H](C(=O)NC)O3.
What is the InChIKey of ethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is ZYVWGVIDEBUJPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20FN3O6/c1-3-31-22(30)15-18(27)16-17-19(32-14(20(28)24-2)10-26(17)21(15)29)12(9-25-16)8-11-4-6-13(23)7-5-11/h4-7,9,14,27H,3,8,10H2,1-2H3,(H,24,28)/t14-/m0/s1.
What are the key properties of ethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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 441.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(methylcarbamoyl)-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 59158394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).