ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate

C26H31ClFN5O6 — CID 156662757

IUPACethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)N(Cc1c(O[C@@H](C)CNC(=O)OC(C)(C)C)ccc(F)c1Cl)CCO3
InChIInChI=1S/C26H31ClFN5O6/c1-6-36-24(34)16-12-30-33-14-20-23(31-22(16)33)32(9-10-37-20)13-17-19(8-7-18(28)21(17)27)38-15(2)11-29-25(35)39-26(3,4)5/h7-8,12,14-15H,6,9-11,13H2,1-5H3,(H,29,35)/t15-/m0/s1
InChIKeyJGDJZGNTKVXRTP-HNNXBMFYSA-N
MW564.01 g/mol
LogP4.39
Rot. Bonds8

About ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate

ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate (PubChem CID 156662757) has the molecular formula C26H31ClFN5O6 and a molecular weight of 564.01 g/mol. Its IUPAC name is ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
PubChem CID156662757
Molecular FormulaC26H31ClFN5O6
Molecular Weight564.01 g/mol
Exact Mass563.19
IUPAC Nameethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)N(Cc1c(O[C@@H](C)CNC(=O)OC(C)(C)C)ccc(F)c1Cl)CCO3
InChIInChI=1S/C26H31ClFN5O6/c1-6-36-24(34)16-12-30-33-14-20-23(31-22(16)33)32(9-10-37-20)13-17-19(8-7-18(28)21(17)27)38-15(2)11-29-25(35)39-26(3,4)5/h7-8,12,14-15H,6,9-11,13H2,1-5H3,(H,29,35)/t15-/m0/s1
InChIKeyJGDJZGNTKVXRTP-HNNXBMFYSA-N
XLogP4.39
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
The IUPAC name of ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate (CID 156662757) is ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
The canonical SMILES for ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate is CCOC(=O)c1cnn2cc3c(nc12)N(Cc1c(O[C@@H](C)CNC(=O)OC(C)(C)C)ccc(F)c1Cl)CCO3.
What is the InChIKey of ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
The InChIKey is JGDJZGNTKVXRTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H31ClFN5O6/c1-6-36-24(34)16-12-30-33-14-20-23(31-22(16)33)32(9-10-37-20)13-17-19(8-7-18(28)21(17)27)38-15(2)11-29-25(35)39-26(3,4)5/h7-8,12,14-15H,6,9-11,13H2,1-5H3,(H,29,35)/t15-/m0/s1.
What are the key properties of ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate has a molecular weight of 564.01 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate is sourced from PubChem (CID 156662757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).