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

C28H25FN2O6 — CID 59158258

IUPACethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3
InChIInChI=1S/C28H25FN2O6/c1-2-35-28(34)22-26(36-16-18-6-4-3-5-7-18)23-24-25(37-21(15-32)14-31(24)27(22)33)19(13-30-23)12-17-8-10-20(29)11-9-17/h3-11,13,21,32H,2,12,14-16H2,1H3/t21-/m1/s1
InChIKeyRRZWIMHEFCMKCG-OAQYLSRUSA-N
MW504.51 g/mol
LogP3.64
Rot. Bonds8

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

ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 59158258) has the molecular formula C28H25FN2O6 and a molecular weight of 504.51 g/mol. Its IUPAC name is ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID59158258
Molecular FormulaC28H25FN2O6
Molecular Weight504.51 g/mol
Exact Mass504.17
IUPAC Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3
InChIInChI=1S/C28H25FN2O6/c1-2-35-28(34)22-26(36-16-18-6-4-3-5-7-18)23-24-25(37-21(15-32)14-31(24)27(22)33)19(13-30-23)12-17-8-10-20(29)11-9-17/h3-11,13,21,32H,2,12,14-16H2,1H3/t21-/m1/s1
InChIKeyRRZWIMHEFCMKCG-OAQYLSRUSA-N
XLogP3.64
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 59158258) is ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-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 (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3.
What is the InChIKey of ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is RRZWIMHEFCMKCG-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H25FN2O6/c1-2-35-28(34)22-26(36-16-18-6-4-3-5-7-18)23-24-25(37-21(15-32)14-31(24)27(22)33)19(13-30-23)12-17-8-10-20(29)11-9-17/h3-11,13,21,32H,2,12,14-16H2,1H3/t21-/m1/s1.
What are the key properties of ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 504.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 59158258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).