7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride

C32H36ClFN4O5S — CID 170590106

About 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride

7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride (PubChem CID 170590106) has the molecular formula C32H36ClFN4O5S and a molecular weight of 643.18 g/mol. Its IUPAC name is 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride.

Molecular Properties

• Compound Name: 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride
• PubChem CID: 170590106
• Molecular Formula: C32H36ClFN4O5S
• Molecular Weight: 643.18 g/mol
• Exact Mass: 642.21
• IUPAC Name: 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride
• SMILES: Cl.N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)sc2-c2ccc(OCCCCCCC(=O)NO)c(O)c2)cc1F
• InChI: InChI=1S/C32H35FN4O5S.ClH/c33-26-13-19(6-7-21(26)18-34)25-17-29(32(40)37-23-9-10-24(37)16-22(35)15-23)43-31(25)20-8-11-28(27(38)14-20)42-12-4-2-1-3-5-30(39)36-41;/h6-8,11,13-14,17,22-24,38,41H,1-5,9-10,12,15-16,35H2,(H,36,39);1H
• InChIKey: VNIBUWYCHISJOK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 148.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.18
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride?

The IUPAC name of 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride (CID 170590106) is 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride.

What is the SMILES notation for 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride?

The canonical SMILES for 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride is Cl.N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)sc2-c2ccc(OCCCCCCC(=O)NO)c(O)c2)cc1F.

What is the InChIKey of 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride?

The InChIKey is VNIBUWYCHISJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O5S.ClH/c33-26-13-19(6-7-21(26)18-34)25-17-29(32(40)37-23-9-10-24(37)16-22(35)15-23)43-31(25)20-8-11-28(27(38)14-20)42-12-4-2-1-3-5-30(39)36-41;/h6-8,11,13-14,17,22-24,38,41H,1-5,9-10,12,15-16,35H2,(H,36,39);1H.

What are the key properties of 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride?

7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride has a molecular weight of 643.18 g/mol, XLogP of 6.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride is sourced from PubChem (CID 170590106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).