7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

C15H21FN2O2 — CID 69123481

IUPAC7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N)c(F)c2CCCN1C(=O)O
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)13-10-6-7-11(17)12(16)9(10)5-4-8-18(13)14(19)20/h6-7,13H,4-5,8,17H2,1-3H3,(H,19,20)
InChIKeyUEMNZLWCFVNTIV-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.42
Rot. Bonds

About 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (PubChem CID 69123481) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
PubChem CID69123481
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N)c(F)c2CCCN1C(=O)O
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)13-10-6-7-11(17)12(16)9(10)5-4-8-18(13)14(19)20/h6-7,13H,4-5,8,17H2,1-3H3,(H,19,20)
InChIKeyUEMNZLWCFVNTIV-UHFFFAOYSA-N
XLogP3.42
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The IUPAC name of 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (CID 69123481) is 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.
What is the SMILES notation for 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The canonical SMILES for 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is CC(C)(C)C1c2ccc(N)c(F)c2CCCN1C(=O)O.
What is the InChIKey of 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The InChIKey is UEMNZLWCFVNTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2,3)13-10-6-7-11(17)12(16)9(10)5-4-8-18(13)14(19)20/h6-7,13H,4-5,8,17H2,1-3H3,(H,19,20).
What are the key properties of 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid has a molecular weight of 280.34 g/mol, XLogP of 3.42, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 69123481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).