tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate

C16H21FN2O2S — CID 154638601

IUPACtert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate
SMILESCSC1=Nc2ccc(F)cc2CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21FN2O2S/c1-16(2,3)21-15(20)18-12-8-10-7-11(17)5-6-13(10)19-14(9-12)22-4/h5-7,12H,8-9H2,1-4H3,(H,18,20)
InChIKeyKGAAXZZMXWMQKL-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.06
Rot. Bonds1

About tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate

tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate (PubChem CID 154638601) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate
PubChem CID154638601
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Nametert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate
SMILESCSC1=Nc2ccc(F)cc2CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21FN2O2S/c1-16(2,3)21-15(20)18-12-8-10-7-11(17)5-6-13(10)19-14(9-12)22-4/h5-7,12H,8-9H2,1-4H3,(H,18,20)
InChIKeyKGAAXZZMXWMQKL-UHFFFAOYSA-N
XLogP4.06
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate (CID 154638601) is tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate is CSC1=Nc2ccc(F)cc2CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate?
The InChIKey is KGAAXZZMXWMQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-16(2,3)21-15(20)18-12-8-10-7-11(17)5-6-13(10)19-14(9-12)22-4/h5-7,12H,8-9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate?
tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate has a molecular weight of 324.42 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate is sourced from PubChem (CID 154638601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).