ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

C26H23FN2O6 — CID 10480187

IUPACethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESC=C1COc2c(C3(NC(=O)OCc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)OCC)cn1c23
InChIInChI=1S/C26H23FN2O6/c1-3-33-24(31)18-12-29-15(2)13-34-23-20(19(27)11-17(21(23)29)22(18)30)26(9-10-26)28-25(32)35-14-16-7-5-4-6-8-16/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,28,32)
InChIKeyMSUGEHHFMMBHEQ-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.10
Rot. Bonds6

About ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (PubChem CID 10480187) has the molecular formula C26H23FN2O6 and a molecular weight of 478.48 g/mol. Its IUPAC name is ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
PubChem CID10480187
Molecular FormulaC26H23FN2O6
Molecular Weight478.48 g/mol
Exact Mass478.15
IUPAC Nameethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESC=C1COc2c(C3(NC(=O)OCc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)OCC)cn1c23
InChIInChI=1S/C26H23FN2O6/c1-3-33-24(31)18-12-29-15(2)13-34-23-20(19(27)11-17(21(23)29)22(18)30)26(9-10-26)28-25(32)35-14-16-7-5-4-6-8-16/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,28,32)
InChIKeyMSUGEHHFMMBHEQ-UHFFFAOYSA-N
XLogP4.10
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The IUPAC name of ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (CID 10480187) is ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The canonical SMILES for ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is C=C1COc2c(C3(NC(=O)OCc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)OCC)cn1c23.
What is the InChIKey of ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The InChIKey is MSUGEHHFMMBHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6/c1-3-33-24(31)18-12-29-15(2)13-34-23-20(19(27)11-17(21(23)29)22(18)30)26(9-10-26)28-25(32)35-14-16-7-5-4-6-8-16/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,28,32).
What are the key properties of ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate has a molecular weight of 478.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is sourced from PubChem (CID 10480187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).