tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

C20H22BrClFN3O3 — CID 138721670

IUPACtert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESC[C@@H]1CN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H22BrClFN3O3/c1-10-7-26-11(8-25(10)19(27)29-20(2,3)4)9-28-14-6-24-17-12(18(14)26)5-13(22)15(21)16(17)23/h5-6,10-11H,7-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyRFGOQRULIGDMMY-GHMZBOCLSA-N
MW486.77 g/mol
LogP5.00
Rot. Bonds

About tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (PubChem CID 138721670) has the molecular formula C20H22BrClFN3O3 and a molecular weight of 486.77 g/mol. Its IUPAC name is tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
PubChem CID138721670
Molecular FormulaC20H22BrClFN3O3
Molecular Weight486.77 g/mol
Exact Mass485.05
IUPAC Nametert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESC[C@@H]1CN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H22BrClFN3O3/c1-10-7-26-11(8-25(10)19(27)29-20(2,3)4)9-28-14-6-24-17-12(18(14)26)5-13(22)15(21)16(17)23/h5-6,10-11H,7-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyRFGOQRULIGDMMY-GHMZBOCLSA-N
XLogP5.00
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.77
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (CID 138721670) is tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is C[C@@H]1CN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The InChIKey is RFGOQRULIGDMMY-GHMZBOCLSA-N. The full InChI is InChI=1S/C20H22BrClFN3O3/c1-10-7-26-11(8-25(10)19(27)29-20(2,3)4)9-28-14-6-24-17-12(18(14)26)5-13(22)15(21)16(17)23/h5-6,10-11H,7-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate has a molecular weight of 486.77 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is sourced from PubChem (CID 138721670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).