tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate

C23H22BrClF2N2O4 — CID 118153312

IUPACtert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)CO[C@@H]1C[C@H](c2cc(Cl)ccc2OC(F)F)c2c1nc1ccc(Br)cn21
InChIInChI=1S/C23H22BrClF2N2O4/c1-23(2,3)33-19(30)11-31-17-9-15(14-8-13(25)5-6-16(14)32-22(26)27)21-20(17)28-18-7-4-12(24)10-29(18)21/h4-8,10,15,17,22H,9,11H2,1-3H3/t15-,17-/m1/s1
InChIKeyRTMPYIVRRJTPKE-NVXWUHKLSA-N
MW543.79 g/mol
LogP6.29
Rot. Bonds6

About tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate

tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate (PubChem CID 118153312) has the molecular formula C23H22BrClF2N2O4 and a molecular weight of 543.79 g/mol. Its IUPAC name is tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate
PubChem CID118153312
Molecular FormulaC23H22BrClF2N2O4
Molecular Weight543.79 g/mol
Exact Mass542.04
IUPAC Nametert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)CO[C@@H]1C[C@H](c2cc(Cl)ccc2OC(F)F)c2c1nc1ccc(Br)cn21
InChIInChI=1S/C23H22BrClF2N2O4/c1-23(2,3)33-19(30)11-31-17-9-15(14-8-13(25)5-6-16(14)32-22(26)27)21-20(17)28-18-7-4-12(24)10-29(18)21/h4-8,10,15,17,22H,9,11H2,1-3H3/t15-,17-/m1/s1
InChIKeyRTMPYIVRRJTPKE-NVXWUHKLSA-N
XLogP6.29
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate (CID 118153312) is tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate is CC(C)(C)OC(=O)CO[C@@H]1C[C@H](c2cc(Cl)ccc2OC(F)F)c2c1nc1ccc(Br)cn21.
What is the InChIKey of tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate?
The InChIKey is RTMPYIVRRJTPKE-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H22BrClF2N2O4/c1-23(2,3)33-19(30)11-31-17-9-15(14-8-13(25)5-6-16(14)32-22(26)27)21-20(17)28-18-7-4-12(24)10-29(18)21/h4-8,10,15,17,22H,9,11H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate?
tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate has a molecular weight of 543.79 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3R,5R)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetate is sourced from PubChem (CID 118153312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).