tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

C26H30F2N2O3 — CID 10182790

IUPACtert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCCC12CCN(C(=O)OC(C)(C)C)CC1c1cc(-c3c(F)cccc3F)cc3c1N2CCO3
InChIInChI=1S/C26H30F2N2O3/c1-5-26-9-10-29(24(31)33-25(2,3)4)15-18(26)17-13-16(22-19(27)7-6-8-20(22)28)14-21-23(17)30(26)11-12-32-21/h6-8,13-14,18H,5,9-12,15H2,1-4H3
InChIKeySJTMHNSTUNZOQM-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.72
Rot. Bonds2

About tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (PubChem CID 10182790) has the molecular formula C26H30F2N2O3 and a molecular weight of 456.53 g/mol. Its IUPAC name is tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
PubChem CID10182790
Molecular FormulaC26H30F2N2O3
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Nametert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCCC12CCN(C(=O)OC(C)(C)C)CC1c1cc(-c3c(F)cccc3F)cc3c1N2CCO3
InChIInChI=1S/C26H30F2N2O3/c1-5-26-9-10-29(24(31)33-25(2,3)4)15-18(26)17-13-16(22-19(27)7-6-8-20(22)28)14-21-23(17)30(26)11-12-32-21/h6-8,13-14,18H,5,9-12,15H2,1-4H3
InChIKeySJTMHNSTUNZOQM-UHFFFAOYSA-N
XLogP5.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The IUPAC name of tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (CID 10182790) is tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The canonical SMILES for tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is CCC12CCN(C(=O)OC(C)(C)C)CC1c1cc(-c3c(F)cccc3F)cc3c1N2CCO3.
What is the InChIKey of tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The InChIKey is SJTMHNSTUNZOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O3/c1-5-26-9-10-29(24(31)33-25(2,3)4)15-18(26)17-13-16(22-19(27)7-6-8-20(22)28)14-21-23(17)30(26)11-12-32-21/h6-8,13-14,18H,5,9-12,15H2,1-4H3.
What are the key properties of tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate has a molecular weight of 456.53 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is sourced from PubChem (CID 10182790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).