tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate

C25H35BFNO5 — CID 59174940

IUPACtert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C=Cc3c(ccc(F)c3B3OC(C)(C)C(C)(C)O3)O2)CC1
InChIInChI=1S/C25H35BFNO5/c1-22(2,3)31-21(29)28-15-8-12-25(14-16-28)13-11-17-19(30-25)10-9-18(27)20(17)26-32-23(4,5)24(6,7)33-26/h9-11,13H,8,12,14-16H2,1-7H3
InChIKeyBGHKVJYEPTWLFK-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.69
Rot. Bonds1

About tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate

tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate (PubChem CID 59174940) has the molecular formula C25H35BFNO5 and a molecular weight of 459.37 g/mol. Its IUPAC name is tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate
PubChem CID59174940
Molecular FormulaC25H35BFNO5
Molecular Weight459.37 g/mol
Exact Mass459.26
IUPAC Nametert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C=Cc3c(ccc(F)c3B3OC(C)(C)C(C)(C)O3)O2)CC1
InChIInChI=1S/C25H35BFNO5/c1-22(2,3)31-21(29)28-15-8-12-25(14-16-28)13-11-17-19(30-25)10-9-18(27)20(17)26-32-23(4,5)24(6,7)33-26/h9-11,13H,8,12,14-16H2,1-7H3
InChIKeyBGHKVJYEPTWLFK-UHFFFAOYSA-N
XLogP4.69
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 147232508
tert-butyl 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 171070870
tert-butyl 9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 169095108
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 125180362
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169095105
tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 142318569
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate?
The IUPAC name of tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate (CID 59174940) is tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate.
What is the SMILES notation for tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate?
The canonical SMILES for tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2(C=Cc3c(ccc(F)c3B3OC(C)(C)C(C)(C)O3)O2)CC1.
What is the InChIKey of tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate?
The InChIKey is BGHKVJYEPTWLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BFNO5/c1-22(2,3)31-21(29)28-15-8-12-25(14-16-28)13-11-17-19(30-25)10-9-18(27)20(17)26-32-23(4,5)24(6,7)33-26/h9-11,13H,8,12,14-16H2,1-7H3.
What are the key properties of tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate?
tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate has a molecular weight of 459.37 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate is sourced from PubChem (CID 59174940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).