tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C18H20BrFN4O3 — CID 146251053

IUPACtert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(Br)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C18H20BrFN4O3/c1-18(2,3)27-17(25)23-4-5-24-10(7-23)8-26-12-6-11(19)14(20)15-13(12)16(24)22-9-21-15/h6,9-10H,4-5,7-8H2,1-3H3/t10-/m0/s1
InChIKeySBFLRQDQCNJNHR-JTQLQIEISA-N
MW439.29 g/mol
LogP3.35
Rot. Bonds

About tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 146251053) has the molecular formula C18H20BrFN4O3 and a molecular weight of 439.29 g/mol. Its IUPAC name is tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
PubChem CID146251053
Molecular FormulaC18H20BrFN4O3
Molecular Weight439.29 g/mol
Exact Mass438.07
IUPAC Nametert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(Br)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C18H20BrFN4O3/c1-18(2,3)27-17(25)23-4-5-24-10(7-23)8-26-12-6-11(19)14(20)15-13(12)16(24)22-9-21-15/h6,9-10H,4-5,7-8H2,1-3H3/t10-/m0/s1
InChIKeySBFLRQDQCNJNHR-JTQLQIEISA-N
XLogP3.35
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-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 (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 146251053) is tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(Br)cc(c34)OC[C@@H]2C1.
What is the InChIKey of tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The InChIKey is SBFLRQDQCNJNHR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20BrFN4O3/c1-18(2,3)27-17(25)23-4-5-24-10(7-23)8-26-12-6-11(19)14(20)15-13(12)16(24)22-9-21-15/h6,9-10H,4-5,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 439.29 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-12-bromo-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 146251053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).