(5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C16H13BrFIN4O4S — CID 175983986

About (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

(5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 175983986) has the molecular formula C16H13BrFIN4O4S and a molecular weight of 583.18 g/mol. Its IUPAC name is (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
• PubChem CID: 175983986
• Molecular Formula: C16H13BrFIN4O4S
• Molecular Weight: 583.18 g/mol
• Exact Mass: 581.89
• IUPAC Name: (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
• SMILES: CSc1nc2c(F)c(Br)c(I)cc2c(N[C@H]2C3CC2N(C(=O)O)C3)c1[N+](=O)[O-]
• InChI: InChI=1S/C16H13BrFIN4O4S/c1-28-15-14(23(26)27)13(6-3-7(19)9(17)10(18)12(6)21-15)20-11-5-2-8(11)22(4-5)16(24)25/h3,5,8,11H,2,4H2,1H3,(H,20,21)(H,24,25)/t5?,8?,11-/m0/s1
• InChIKey: IGTGRBUWKOJBNF-PCBZSABHSA-N
• XLogP: 4.53
• TPSA: 108.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.18
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The IUPAC name of (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 175983986) is (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

What is the SMILES notation for (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The canonical SMILES for (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is CSc1nc2c(F)c(Br)c(I)cc2c(N[C@H]2C3CC2N(C(=O)O)C3)c1[N+](=O)[O-].

What is the InChIKey of (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The InChIKey is IGTGRBUWKOJBNF-PCBZSABHSA-N. The full InChI is InChI=1S/C16H13BrFIN4O4S/c1-28-15-14(23(26)27)13(6-3-7(19)9(17)10(18)12(6)21-15)20-11-5-2-8(11)22(4-5)16(24)25/h3,5,8,11H,2,4H2,1H3,(H,20,21)(H,24,25)/t5?,8?,11-/m0/s1.

What are the key properties of (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

(5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 583.18 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(7-bromo-8-fluoro-6-iodo-2-methylsulfanyl-3-nitroquinolin-4-yl)amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 175983986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).