tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C48H62FN5O12 — CID 53261100

IUPACtritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(OCCF)ccc32)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C48H62FN5O12/c1-45(2,3)64-42(58)52-21-19-51(20-22-53(43(59)65-46(4,5)6)24-26-54(25-23-52)44(60)66-47(7,8)9)18-17-50-40(56)31-10-13-35-34(28-31)41(57)63-48(35)36-14-11-32(55)29-38(36)62-39-30-33(61-27-16-49)12-15-37(39)48/h10-15,28-30,55H,16-27H2,1-9H3,(H,50,56)
InChIKeyMWXLBBPNSHSLNV-UHFFFAOYSA-N
MW920.04 g/mol
LogP7.07
Rot. Bonds7

About tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 53261100) has the molecular formula C48H62FN5O12 and a molecular weight of 920.04 g/mol. Its IUPAC name is tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID53261100
Molecular FormulaC48H62FN5O12
Molecular Weight920.04 g/mol
Exact Mass919.44
IUPAC Nametritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(OCCF)ccc32)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C48H62FN5O12/c1-45(2,3)64-42(58)52-21-19-51(20-22-53(43(59)65-46(4,5)6)24-26-54(25-23-52)44(60)66-47(7,8)9)18-17-50-40(56)31-10-13-35-34(28-31)41(57)63-48(35)36-14-11-32(55)29-38(36)62-39-30-33(61-27-16-49)12-15-37(39)48/h10-15,28-30,55H,16-27H2,1-9H3,(H,50,56)
InChIKeyMWXLBBPNSHSLNV-UHFFFAOYSA-N
XLogP7.07
TPSA185.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.04
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 53261100) is tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(OCCF)ccc32)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is MWXLBBPNSHSLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62FN5O12/c1-45(2,3)64-42(58)52-21-19-51(20-22-53(43(59)65-46(4,5)6)24-26-54(25-23-52)44(60)66-47(7,8)9)18-17-50-40(56)31-10-13-35-34(28-31)41(57)63-48(35)36-14-11-32(55)29-38(36)62-39-30-33(61-27-16-49)12-15-37(39)48/h10-15,28-30,55H,16-27H2,1-9H3,(H,50,56).
What are the key properties of tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 920.04 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 10-[2-[[3'-(2-fluoroethoxy)-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 53261100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).