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

C19H20BrClFN3O3 — CID 138721690

IUPACtert-butyl (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C19H20BrClFN3O3/c1-19(2,3)28-18(26)24-4-5-25-10(8-24)9-27-13-7-23-16-11(17(13)25)6-12(21)14(20)15(16)22/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKeyXHPPUTRALKCJCV-SNVBAGLBSA-N
MW472.74 g/mol
LogP4.61
Rot. Bonds

About tert-butyl (7R)-15-bromo-16-chloro-14-fluoro-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 (7R)-15-bromo-16-chloro-14-fluoro-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 138721690) has the molecular formula C19H20BrClFN3O3 and a molecular weight of 472.74 g/mol. Its IUPAC name is tert-butyl (7R)-15-bromo-16-chloro-14-fluoro-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 (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
PubChem CID138721690
Molecular FormulaC19H20BrClFN3O3
Molecular Weight472.74 g/mol
Exact Mass471.04
IUPAC Nametert-butyl (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C19H20BrClFN3O3/c1-19(2,3)28-18(26)24-4-5-25-10(8-24)9-27-13-7-23-16-11(17(13)25)6-12(21)14(20)15(16)22/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKeyXHPPUTRALKCJCV-SNVBAGLBSA-N
XLogP4.61
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.74
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (7R)-15-bromo-16-chloro-14-fluoro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-15-bromo-16-chloro-14-fluoro-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 (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (CID 138721690) is tert-butyl (7R)-15-bromo-16-chloro-14-fluoro-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 (7R)-15-bromo-16-chloro-14-fluoro-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 (7R)-15-bromo-16-chloro-14-fluoro-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is CC(C)(C)OC(=O)N1CCN2c3c(cnc4c(F)c(Br)c(Cl)cc34)OC[C@H]2C1.
What is the InChIKey of tert-butyl (7R)-15-bromo-16-chloro-14-fluoro-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 XHPPUTRALKCJCV-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H20BrClFN3O3/c1-19(2,3)28-18(26)24-4-5-25-10(8-24)9-27-13-7-23-16-11(17(13)25)6-12(21)14(20)15(16)22/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (7R)-15-bromo-16-chloro-14-fluoro-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 (7R)-15-bromo-16-chloro-14-fluoro-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 472.74 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-15-bromo-16-chloro-14-fluoro-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 138721690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).