3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid

C31H31ClFN3O7S — CID 89030062

IUPAC3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc(F)cc2[C@@H](C(=O)NOCc2cccc(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClFN3O7S/c1-44(41,42)35-25-7-2-3-8-26(25)36-28(19-9-11-21(32)12-10-19)27(24-16-22(33)13-14-23(24)30(36)38)29(37)34-43-17-18-5-4-6-20(15-18)31(39)40/h4-6,9-16,25-28,35H,2-3,7-8,17H2,1H3,(H,34,37)(H,39,40)/t25-,26-,27+,28-/m0/s1
InChIKeyLEZXHARNCMXYQC-BPXGVECKSA-N
MW644.12 g/mol
LogP4.57
Rot. Bonds9

About 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid

3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (PubChem CID 89030062) has the molecular formula C31H31ClFN3O7S and a molecular weight of 644.12 g/mol. Its IUPAC name is 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
PubChem CID89030062
Molecular FormulaC31H31ClFN3O7S
Molecular Weight644.12 g/mol
Exact Mass643.16
IUPAC Name3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc(F)cc2[C@@H](C(=O)NOCc2cccc(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClFN3O7S/c1-44(41,42)35-25-7-2-3-8-26(25)36-28(19-9-11-21(32)12-10-19)27(24-16-22(33)13-14-23(24)30(36)38)29(37)34-43-17-18-5-4-6-20(15-18)31(39)40/h4-6,9-16,25-28,35H,2-3,7-8,17H2,1H3,(H,34,37)(H,39,40)/t25-,26-,27+,28-/m0/s1
InChIKeyLEZXHARNCMXYQC-BPXGVECKSA-N
XLogP4.57
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.12
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?
The IUPAC name of 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (CID 89030062) is 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc(F)cc2[C@@H](C(=O)NOCc2cccc(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?
The InChIKey is LEZXHARNCMXYQC-BPXGVECKSA-N. The full InChI is InChI=1S/C31H31ClFN3O7S/c1-44(41,42)35-25-7-2-3-8-26(25)36-28(19-9-11-21(32)12-10-19)27(24-16-22(33)13-14-23(24)30(36)38)29(37)34-43-17-18-5-4-6-20(15-18)31(39)40/h4-6,9-16,25-28,35H,2-3,7-8,17H2,1H3,(H,34,37)(H,39,40)/t25-,26-,27+,28-/m0/s1.
What are the key properties of 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?
3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid has a molecular weight of 644.12 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R,4R)-3-(4-chlorophenyl)-6-fluoro-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is sourced from PubChem (CID 89030062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).