tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate

C32H36FN5O3 — CID 160720723

IUPACtert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate
SMILESCNc1ccc2c(c1)N(C)C(c1ccc(OCc3cn(CCF)nn3)cc1)c1cc(CC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C32H36FN5O3/c1-32(2,3)41-30(39)17-21-6-12-26-27-13-9-23(34-4)18-29(27)37(5)31(28(26)16-21)22-7-10-25(11-8-22)40-20-24-19-38(15-14-33)36-35-24/h6-13,16,18-19,31,34H,14-15,17,20H2,1-5H3
InChIKeyRTBIUFJTVMRGQY-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.96
Rot. Bonds9

About tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate

tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate (PubChem CID 160720723) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate
PubChem CID160720723
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
IUPAC Nametert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate
SMILESCNc1ccc2c(c1)N(C)C(c1ccc(OCc3cn(CCF)nn3)cc1)c1cc(CC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C32H36FN5O3/c1-32(2,3)41-30(39)17-21-6-12-26-27-13-9-23(34-4)18-29(27)37(5)31(28(26)16-21)22-7-10-25(11-8-22)40-20-24-19-38(15-14-33)36-35-24/h6-13,16,18-19,31,34H,14-15,17,20H2,1-5H3
InChIKeyRTBIUFJTVMRGQY-UHFFFAOYSA-N
XLogP5.96
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate (CID 160720723) is tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate is CNc1ccc2c(c1)N(C)C(c1ccc(OCc3cn(CCF)nn3)cc1)c1cc(CC(=O)OC(C)(C)C)ccc1-2.
What is the InChIKey of tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate?
The InChIKey is RTBIUFJTVMRGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-32(2,3)41-30(39)17-21-6-12-26-27-13-9-23(34-4)18-29(27)37(5)31(28(26)16-21)22-7-10-25(11-8-22)40-20-24-19-38(15-14-33)36-35-24/h6-13,16,18-19,31,34H,14-15,17,20H2,1-5H3.
What are the key properties of tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate?
tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate has a molecular weight of 557.67 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate is sourced from PubChem (CID 160720723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).