ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate

C31H44FN3O4Si — CID 142591547

IUPACethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)c3c2n1C/C=C\COCc1c-3c(CC)nn1C
InChIInChI=1S/C31H44FN3O4Si/c1-9-24-27-25(34(6)33-24)20-37-18-12-11-17-35-28-22(15-16-23(32)26(27)28)21(29(35)30(36)38-10-2)14-13-19-39-40(7,8)31(3,4)5/h11-12,15-16H,9-10,13-14,17-20H2,1-8H3/b12-11-
InChIKeyOIYFWQIHBAZRBI-QXMHVHEDSA-N
MW569.79 g/mol
LogP6.96
Rot. Bonds8

About ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate

ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate (PubChem CID 142591547) has the molecular formula C31H44FN3O4Si and a molecular weight of 569.79 g/mol. Its IUPAC name is ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate.

Molecular Properties

Compound Nameethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate
PubChem CID142591547
Molecular FormulaC31H44FN3O4Si
Molecular Weight569.79 g/mol
Exact Mass569.31
IUPAC Nameethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)c3c2n1C/C=C\COCc1c-3c(CC)nn1C
InChIInChI=1S/C31H44FN3O4Si/c1-9-24-27-25(34(6)33-24)20-37-18-12-11-17-35-28-22(15-16-23(32)26(27)28)21(29(35)30(36)38-10-2)14-13-19-39-40(7,8)31(3,4)5/h11-12,15-16H,9-10,13-14,17-20H2,1-8H3/b12-11-
InChIKeyOIYFWQIHBAZRBI-QXMHVHEDSA-N
XLogP6.96
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate?
The IUPAC name of ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate (CID 142591547) is ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate.
What is the SMILES notation for ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate?
The canonical SMILES for ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate is CCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)c3c2n1C/C=C\COCc1c-3c(CC)nn1C.
What is the InChIKey of ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate?
The InChIKey is OIYFWQIHBAZRBI-QXMHVHEDSA-N. The full InChI is InChI=1S/C31H44FN3O4Si/c1-9-24-27-25(34(6)33-24)20-37-18-12-11-17-35-28-22(15-16-23(32)26(27)28)21(29(35)30(36)38-10-2)14-13-19-39-40(7,8)31(3,4)5/h11-12,15-16H,9-10,13-14,17-20H2,1-8H3/b12-11-.
What are the key properties of ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate?
ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate has a molecular weight of 569.79 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10Z)-15-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-19-fluoro-5-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate is sourced from PubChem (CID 142591547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).