3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid

C30H27Cl2FN4O5 — CID 118358318

About 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid

3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid (PubChem CID 118358318) has the molecular formula C30H27Cl2FN4O5 and a molecular weight of 613.47 g/mol. Its IUPAC name is 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid
• PubChem CID: 118358318
• Molecular Formula: C30H27Cl2FN4O5
• Molecular Weight: 613.47 g/mol
• Exact Mass: 612.13
• IUPAC Name: 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid
• SMILES: [H]/N=N/[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cc(F)cc(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H27Cl2FN4O5/c31-18-9-10-22(23(32)14-18)27-26(28(38)36-42-15-16-11-17(30(40)41)13-19(33)12-16)20-5-1-2-6-21(20)29(39)37(27)25-8-4-3-7-24(25)35-34/h1-2,5-6,9-14,24-27,34H,3-4,7-8,15H2,(H,36,38)(H,40,41)/b35-34+/t24-,25-,26+,27-/m0/s1
• InChIKey: OWOLTSBANPIPDJ-GFSIGFORSA-N
• XLogP: 6.70
• TPSA: 132.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.47
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid?

The IUPAC name of 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid (CID 118358318) is 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid.

What is the SMILES notation for 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid?

The canonical SMILES for 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid is [H]/N=N/[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cc(F)cc(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid?

The InChIKey is OWOLTSBANPIPDJ-GFSIGFORSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O5/c31-18-9-10-22(23(32)14-18)27-26(28(38)36-42-15-16-11-17(30(40)41)13-19(33)12-16)20-5-1-2-6-21(20)29(39)37(27)25-8-4-3-7-24(25)35-34/h1-2,5-6,9-14,24-27,34H,3-4,7-8,15H2,(H,36,38)(H,40,41)/b35-34+/t24-,25-,26+,27-/m0/s1.

What are the key properties of 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid?

3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid has a molecular weight of 613.47 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3R,4R)-2-[(1S,2S)-2-diazenylcyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-5-fluorobenzoic acid is sourced from PubChem (CID 118358318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).