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

C35H46FN3O4Si — CID 159440163

IUPACethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
SMILESCCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)c3c2n1Cc1ccccc1COCc1nn(C)c(CC)c1-3
InChIInChI=1S/C35H46FN3O4Si/c1-9-29-31-28(37-38(29)6)22-41-21-24-15-12-11-14-23(24)20-39-32-26(17-18-27(36)30(31)32)25(33(39)34(40)42-10-2)16-13-19-43-44(7,8)35(3,4)5/h11-12,14-15,17-18H,9-10,13,16,19-22H2,1-8H3
InChIKeyLSBJPAYISRFPFS-UHFFFAOYSA-N
MW619.85 g/mol
LogP7.95
Rot. Bonds8

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

ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate (PubChem CID 159440163) has the molecular formula C35H46FN3O4Si and a molecular weight of 619.85 g/mol. Its IUPAC name is ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate.

Molecular Properties

Compound Nameethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
PubChem CID159440163
Molecular FormulaC35H46FN3O4Si
Molecular Weight619.85 g/mol
Exact Mass619.32
IUPAC Nameethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
SMILESCCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)c3c2n1Cc1ccccc1COCc1nn(C)c(CC)c1-3
InChIInChI=1S/C35H46FN3O4Si/c1-9-29-31-28(37-38(29)6)22-41-21-24-15-12-11-14-23(24)20-39-32-26(17-18-27(36)30(31)32)25(33(39)34(40)42-10-2)16-13-19-43-44(7,8)35(3,4)5/h11-12,14-15,17-18H,9-10,13,16,19-22H2,1-8H3
InChIKeyLSBJPAYISRFPFS-UHFFFAOYSA-N
XLogP7.95
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 57.95
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]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(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]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate?
The IUPAC name of ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate (CID 159440163) is ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate.
What is the SMILES notation for ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate?
The canonical SMILES for ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate is CCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)c3c2n1Cc1ccccc1COCc1nn(C)c(CC)c1-3.
What is the InChIKey of ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate?
The InChIKey is LSBJPAYISRFPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN3O4Si/c1-9-29-31-28(37-38(29)6)22-41-21-24-15-12-11-14-23(24)20-39-32-26(17-18-27(36)30(31)32)25(33(39)34(40)42-10-2)16-13-19-43-44(7,8)35(3,4)5/h11-12,14-15,17-18H,9-10,13,16,19-22H2,1-8H3.
What are the key properties of ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate?
ethyl 19-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate has a molecular weight of 619.85 g/mol, XLogP of 7.95, 8 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]-3-ethyl-23-fluoro-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate is sourced from PubChem (CID 159440163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).