ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate

C28H24FN2O6+ — CID 90987169

IUPACethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(Cc3ccc(F)cc3)C3OC(CO)=C[N+](=C23)C1=O
InChIInChI=1S/C28H24FN2O6/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/h3-11,13-14,25,32H,2,12,15-16H2,1H3/q+1
InChIKeyYNYSYAPWWZLAOB-UHFFFAOYSA-N
MW503.51 g/mol
LogP2.97
Rot. Bonds8

About ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate

ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (PubChem CID 90987169) has the molecular formula C28H24FN2O6+ and a molecular weight of 503.51 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
PubChem CID90987169
Molecular FormulaC28H24FN2O6+
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Nameethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(Cc3ccc(F)cc3)C3OC(CO)=C[N+](=C23)C1=O
InChIInChI=1S/C28H24FN2O6/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/h3-11,13-14,25,32H,2,12,15-16H2,1H3/q+1
InChIKeyYNYSYAPWWZLAOB-UHFFFAOYSA-N
XLogP2.97
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The IUPAC name of ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate (CID 90987169) is ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate is CCOC(=O)C1=C(OCc2ccccc2)C2=NC=C(Cc3ccc(F)cc3)C3OC(CO)=C[N+](=C23)C1=O.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
The InChIKey is YNYSYAPWWZLAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN2O6/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/h3-11,13-14,25,32H,2,12,15-16H2,1H3/q+1.
What are the key properties of ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate?
ethyl 6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate has a molecular weight of 503.51 g/mol, XLogP of 2.97, 8 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]-3-(hydroxymethyl)-12-oxo-10-phenylmethoxy-4-oxa-8-aza-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),2,6,8,10-pentaene-11-carboxylate is sourced from PubChem (CID 90987169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).