ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate

C34H44FN3O4Si — CID 157291516

IUPACethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate
SMILESCCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)c3c2n1Cc1ccccc1COCc1c-3c(C)nn1C
InChIInChI=1S/C34H44FN3O4Si/c1-9-41-33(39)32-25(15-12-18-42-43(7,8)34(3,4)5)26-16-17-27(35)30-29-22(2)36-37(6)28(29)21-40-20-24-14-11-10-13-23(24)19-38(32)31(26)30/h10-11,13-14,16-17H,9,12,15,18-21H2,1-8H3
InChIKeyBAVZHLSXBNWJPN-UHFFFAOYSA-N
MW605.83 g/mol
LogP7.70
Rot. Bonds7

About ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate

ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate (PubChem CID 157291516) has the molecular formula C34H44FN3O4Si and a molecular weight of 605.83 g/mol. Its IUPAC name is ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate.

Molecular Properties

Compound Nameethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate
PubChem CID157291516
Molecular FormulaC34H44FN3O4Si
Molecular Weight605.83 g/mol
Exact Mass605.31
IUPAC Nameethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate
SMILESCCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)c3c2n1Cc1ccccc1COCc1c-3c(C)nn1C
InChIInChI=1S/C34H44FN3O4Si/c1-9-41-33(39)32-25(15-12-18-42-43(7,8)34(3,4)5)26-16-17-27(35)30-29-22(2)36-37(6)28(29)21-40-20-24-14-11-10-13-23(24)19-38(32)31(26)30/h10-11,13-14,16-17H,9,12,15,18-21H2,1-8H3
InChIKeyBAVZHLSXBNWJPN-UHFFFAOYSA-N
XLogP7.70
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 57.70
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'}

Analyze ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate?
The IUPAC name of ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate (CID 157291516) is ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate.
What is the SMILES notation for ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate?
The canonical SMILES for ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate is CCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)c3c2n1Cc1ccccc1COCc1c-3c(C)nn1C.
What is the InChIKey of ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate?
The InChIKey is BAVZHLSXBNWJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O4Si/c1-9-41-33(39)32-25(15-12-18-42-43(7,8)34(3,4)5)26-16-17-27(35)30-29-22(2)36-37(6)28(29)21-40-20-24-14-11-10-13-23(24)19-38(32)31(26)30/h10-11,13-14,16-17H,9,12,15,18-21H2,1-8H3.
What are the key properties of ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate?
ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate has a molecular weight of 605.83 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-23-fluoro-3,5-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2(6),3,10,12,14,18,20(24),21-nonaene-18-carboxylate is sourced from PubChem (CID 157291516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).