ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

C24H23FN2O6 — CID 24790015

IUPACethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C
InChIInChI=1S/C24H23FN2O6/c1-4-32-21(28)19-17-12-33-18-11-15(31-3)9-10-16(18)20(17)27-23(30)26(22(29)24(19,27)2)14-7-5-13(25)6-8-14/h5-11,17,19-20H,4,12H2,1-3H3/t17-,19+,20-,24+/m1/s1
InChIKeyQKXMAFKCNIHPLU-CWMLTSOLSA-N
MW454.45 g/mol
LogP3.30
Rot. Bonds4

About ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (PubChem CID 24790015) has the molecular formula C24H23FN2O6 and a molecular weight of 454.45 g/mol. Its IUPAC name is ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
PubChem CID24790015
Molecular FormulaC24H23FN2O6
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Nameethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C
InChIInChI=1S/C24H23FN2O6/c1-4-32-21(28)19-17-12-33-18-11-15(31-3)9-10-16(18)20(17)27-23(30)26(22(29)24(19,27)2)14-7-5-13(25)6-8-14/h5-11,17,19-20H,4,12H2,1-3H3/t17-,19+,20-,24+/m1/s1
InChIKeyQKXMAFKCNIHPLU-CWMLTSOLSA-N
XLogP3.30
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (CID 24790015) is ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@]12C.
What is the InChIKey of ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is QKXMAFKCNIHPLU-CWMLTSOLSA-N. The full InChI is InChI=1S/C24H23FN2O6/c1-4-32-21(28)19-17-12-33-18-11-15(31-3)9-10-16(18)20(17)27-23(30)26(22(29)24(19,27)2)14-7-5-13(25)6-8-14/h5-11,17,19-20H,4,12H2,1-3H3/t17-,19+,20-,24+/m1/s1.
What are the key properties of ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 454.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 24790015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).