tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate

C15H21FN2O2 — CID 155190141

IUPACtert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(F)cccc2NC1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-10-7-8-11-12(16)5-4-6-13(11)17-9-10/h4-6,10,17H,7-9H2,1-3H3,(H,18,19)
InChIKeyBJOWCTKPGOANEO-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate

tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate (PubChem CID 155190141) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate
PubChem CID155190141
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nametert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(F)cccc2NC1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-10-7-8-11-12(16)5-4-6-13(11)17-9-10/h4-6,10,17H,7-9H2,1-3H3,(H,18,19)
InChIKeyBJOWCTKPGOANEO-UHFFFAOYSA-N
XLogP3.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate (CID 155190141) is tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate is CC(C)(C)OC(=O)NC1CCc2c(F)cccc2NC1.
What is the InChIKey of tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate?
The InChIKey is BJOWCTKPGOANEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-10-7-8-11-12(16)5-4-6-13(11)17-9-10/h4-6,10,17H,7-9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate?
tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate has a molecular weight of 280.34 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate is sourced from PubChem (CID 155190141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).