2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane

C28H31BrFN3O3Si — CID 172516196

IUPAC2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc2c3cc(ncc31)-c1c(F)cccc1COCCCOc1cc-2ccc1Br
InChIInChI=1S/C28H31BrFN3O3Si/c1-37(2,3)13-12-35-18-33-25-16-31-24-15-21(25)28(32-33)19-8-9-22(29)26(14-19)36-11-5-10-34-17-20-6-4-7-23(30)27(20)24/h4,6-9,14-16H,5,10-13,17-18H2,1-3H3
InChIKeyNRZAKXZAMKBUGZ-UHFFFAOYSA-N
MW584.56 g/mol
LogP7.28
Rot. Bonds5

About 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane

2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane (PubChem CID 172516196) has the molecular formula C28H31BrFN3O3Si and a molecular weight of 584.56 g/mol. Its IUPAC name is 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane
PubChem CID172516196
Molecular FormulaC28H31BrFN3O3Si
Molecular Weight584.56 g/mol
Exact Mass583.13
IUPAC Name2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc2c3cc(ncc31)-c1c(F)cccc1COCCCOc1cc-2ccc1Br
InChIInChI=1S/C28H31BrFN3O3Si/c1-37(2,3)13-12-35-18-33-25-16-31-24-15-21(25)28(32-33)19-8-9-22(29)26(14-19)36-11-5-10-34-17-20-6-4-7-23(30)27(20)24/h4,6-9,14-16H,5,10-13,17-18H2,1-3H3
InChIKeyNRZAKXZAMKBUGZ-UHFFFAOYSA-N
XLogP7.28
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane (CID 172516196) is 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc2c3cc(ncc31)-c1c(F)cccc1COCCCOc1cc-2ccc1Br.
What is the InChIKey of 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane?
The InChIKey is NRZAKXZAMKBUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrFN3O3Si/c1-37(2,3)13-12-35-18-33-25-16-31-24-15-21(25)28(32-33)19-8-9-22(29)26(14-19)36-11-5-10-34-17-20-6-4-7-23(30)27(20)24/h4,6-9,14-16H,5,10-13,17-18H2,1-3H3.
What are the key properties of 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane?
2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane has a molecular weight of 584.56 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-23-yl)methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 172516196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).