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

C31H31Cl2FN3O7S- — CID 162255350

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

3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate (PubChem CID 162255350) has the molecular formula C31H31Cl2FN3O7S- and a molecular weight of 679.57 g/mol. Its IUPAC name is 3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate.

Molecular Properties

• Compound Name: 3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate
• PubChem CID: 162255350
• Molecular Formula: C31H31Cl2FN3O7S-
• Molecular Weight: 679.57 g/mol
• Exact Mass: 678.12
• IUPAC Name: 3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate
• SMILES: CS(=O)[O-].N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cc(C(=O)O)ccc2F)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H28Cl2FN3O5.CH4O2S/c31-18-10-11-21(22(32)14-18)27-26(28(37)35-41-15-17-13-16(30(39)40)9-12-23(17)33)19-5-1-2-6-20(19)29(38)36(27)25-8-4-3-7-24(25)34;1-4(2)3/h1-2,5-6,9-14,24-27H,3-4,7-8,15,34H2,(H,35,37)(H,39,40);1H3,(H,2,3)/p-1/t24-,25-,26+,27-;/m0./s1
• InChIKey: MKWPULLFQNEXDP-VXAYZFSMSA-M
• XLogP: 5.12
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate (CID 162255350) is 3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate.

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

The canonical SMILES for 3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate is CS(=O)[O-].N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cc(C(=O)O)ccc2F)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is MKWPULLFQNEXDP-VXAYZFSMSA-M. The full InChI is InChI=1S/C30H28Cl2FN3O5.CH4O2S/c31-18-10-11-21(22(32)14-18)27-26(28(37)35-41-15-17-13-16(30(39)40)9-12-23(17)33)19-5-1-2-6-20(19)29(38)36(27)25-8-4-3-7-24(25)34;1-4(2)3/h1-2,5-6,9-14,24-27H,3-4,7-8,15,34H2,(H,35,37)(H,39,40);1H3,(H,2,3)/p-1/t24-,25-,26+,27-;/m0./s1.

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

3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate has a molecular weight of 679.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate is sourced from PubChem (CID 162255350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).