(5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

C11H13ClFNO — CID 66560594

IUPAC(5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@H](F)C1=O
InChIInChI=1S/C11H12FNO.ClH/c12-10-8-4-2-1-3-7(8)5-6-9(13)11(10)14;/h1-4,9-10H,5-6,13H2;1H/t9-,10-;/m0./s1
InChIKeyOVQILRLWNYQIIA-IYPAPVHQSA-N
MW229.68 g/mol
LogP1.96
Rot. Bonds

About (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

(5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (PubChem CID 66560594) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

Molecular Properties

Compound Name(5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
PubChem CID66560594
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name(5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@H](F)C1=O
InChIInChI=1S/C11H12FNO.ClH/c12-10-8-4-2-1-3-7(8)5-6-9(13)11(10)14;/h1-4,9-10H,5-6,13H2;1H/t9-,10-;/m0./s1
InChIKeyOVQILRLWNYQIIA-IYPAPVHQSA-N
XLogP1.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The IUPAC name of (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (CID 66560594) is (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.
What is the SMILES notation for (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The canonical SMILES for (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is Cl.N[C@H]1CCc2ccccc2[C@H](F)C1=O.
What is the InChIKey of (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The InChIKey is OVQILRLWNYQIIA-IYPAPVHQSA-N. The full InChI is InChI=1S/C11H12FNO.ClH/c12-10-8-4-2-1-3-7(8)5-6-9(13)11(10)14;/h1-4,9-10H,5-6,13H2;1H/t9-,10-;/m0./s1.
What are the key properties of (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
(5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride has a molecular weight of 229.68 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is sourced from PubChem (CID 66560594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).