tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate

C21H30BrFN2O2 — CID 58494952

IUPACtert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(c(Br)c2CC1)N(CCCF)CCC3
InChIInChI=1S/C21H30BrFN2O2/c1-21(2,3)27-20(26)25-12-7-15-14-16-6-4-10-24(11-5-9-23)19(16)18(22)17(15)8-13-25/h14H,4-13H2,1-3H3
InChIKeyCZBZTQDRZSLJBK-UHFFFAOYSA-N
MW441.39 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate

tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate (PubChem CID 58494952) has the molecular formula C21H30BrFN2O2 and a molecular weight of 441.39 g/mol. Its IUPAC name is tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
PubChem CID58494952
Molecular FormulaC21H30BrFN2O2
Molecular Weight441.39 g/mol
Exact Mass440.15
IUPAC Nametert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(c(Br)c2CC1)N(CCCF)CCC3
InChIInChI=1S/C21H30BrFN2O2/c1-21(2,3)27-20(26)25-12-7-15-14-16-6-4-10-24(11-5-9-23)19(16)18(22)17(15)8-13-25/h14H,4-13H2,1-3H3
InChIKeyCZBZTQDRZSLJBK-UHFFFAOYSA-N
XLogP4.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate (CID 58494952) is tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate is CC(C)(C)OC(=O)N1CCc2cc3c(c(Br)c2CC1)N(CCCF)CCC3.
What is the InChIKey of tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The InChIKey is CZBZTQDRZSLJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrFN2O2/c1-21(2,3)27-20(26)25-12-7-15-14-16-6-4-10-24(11-5-9-23)19(16)18(22)17(15)8-13-25/h14H,4-13H2,1-3H3.
What are the key properties of tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate has a molecular weight of 441.39 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-bromo-1-(3-fluoropropyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58494952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).