tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C16H22FNO3 — CID 118681325

IUPACtert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(CO)c(F)c2CC1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-6-11-4-5-12(10-19)14(17)13(11)7-9-18/h4-5,19H,6-10H2,1-3H3
InChIKeyHZDYKLYAAOOLHA-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 118681325) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID118681325
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(CO)c(F)c2CC1
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-6-11-4-5-12(10-19)14(17)13(11)7-9-18/h4-5,19H,6-10H2,1-3H3
InChIKeyHZDYKLYAAOOLHA-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 118681325) is tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(CO)c(F)c2CC1.
What is the InChIKey of tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is HZDYKLYAAOOLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-6-11-4-5-12(10-19)14(17)13(11)7-9-18/h4-5,19H,6-10H2,1-3H3.
What are the key properties of tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 118681325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).