7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

C17H17ClFNO — CID 122183577

IUPAC7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.NC1CCc2cccc(-c3ccc(F)cc3)c2CC1=O
InChIInChI=1S/C17H16FNO.ClH/c18-13-7-4-12(5-8-13)14-3-1-2-11-6-9-16(19)17(20)10-15(11)14;/h1-5,7-8,16H,6,9-10,19H2;1H
InChIKeyDYOAQBSFEPHDEB-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.30
Rot. Bonds1

About 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (PubChem CID 122183577) has the molecular formula C17H17ClFNO and a molecular weight of 305.78 g/mol. Its IUPAC name is 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

Molecular Properties

Compound Name7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
PubChem CID122183577
Molecular FormulaC17H17ClFNO
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC Name7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.NC1CCc2cccc(-c3ccc(F)cc3)c2CC1=O
InChIInChI=1S/C17H16FNO.ClH/c18-13-7-4-12(5-8-13)14-3-1-2-11-6-9-16(19)17(20)10-15(11)14;/h1-5,7-8,16H,6,9-10,19H2;1H
InChIKeyDYOAQBSFEPHDEB-UHFFFAOYSA-N
XLogP3.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The IUPAC name of 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (CID 122183577) is 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.
What is the SMILES notation for 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The canonical SMILES for 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is Cl.NC1CCc2cccc(-c3ccc(F)cc3)c2CC1=O.
What is the InChIKey of 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The InChIKey is DYOAQBSFEPHDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO.ClH/c18-13-7-4-12(5-8-13)14-3-1-2-11-6-9-16(19)17(20)10-15(11)14;/h1-5,7-8,16H,6,9-10,19H2;1H.
What are the key properties of 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride has a molecular weight of 305.78 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is sourced from PubChem (CID 122183577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).