cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate

C98H88F4N4O17 — CID 123193584

About cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate

cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate (PubChem CID 123193584) has the molecular formula C98H88F4N4O17 and a molecular weight of 1669.78 g/mol. Its IUPAC name is cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate
• PubChem CID: 123193584
• Molecular Formula: C98H88F4N4O17
• Molecular Weight: 1669.78 g/mol
• Exact Mass: 1668.61
• IUPAC Name: cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate
• SMILES: CC(=O)[C@@]1(C(=O)O)C[C@H]1C.COC(=O)[C@@]1(C(=O)Cc2ccc(Oc3ccnc4cc(OCc5ccccc5)c(OC)cc34)c(F)c2)C[C@H]1C.COc1cc2c(Oc3ccc(CC(=O)[C@]4(C(=O)Cc5ccc(F)cc5)C[C@H]4C)cc3F)ccnc2cc1OCc1ccccc1.COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCc1ccccc1
• InChI: InChI=1S/C37H31F2NO5.C31H28FNO6.C23H19FN2O3.C7H10O3/c1-23-21-37(23,35(41)17-24-8-11-27(38)12-9-24)36(42)18-26-10-13-32(29(39)16-26)45-31-14-15-40-30-20-34(33(43-2)19-28(30)31)44-22-25-6-4-3-5-7-25;1-19-17-31(19,30(35)37-3)29(34)14-21-9-10-26(23(32)13-21)39-25-11-12-33-24-16-28(27(36-2)15-22(24)25)38-18-20-7-5-4-6-8-20;1-27-22-12-17-19(13-23(22)28-14-15-5-3-2-4-6-15)26-10-9-20(17)29-21-8-7-16(25)11-18(21)24;1-4-3-7(4,5(2)8)6(9)10/h3-16,19-20,23H,17-18,21-22H2,1-2H3;4-13,15-16,19H,14,17-18H2,1-3H3;2-13H,14,25H2,1H3;4H,3H2,1-2H3,(H,9,10)/t23-,37-;19-,31+;;4-,7-/m11.1/s1
• InChIKey: FJAOQHYVIINRKZ-GCVSKMQASA-N
• XLogP: 19.93
• TPSA: 279.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.78
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate?

The IUPAC name of cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate (CID 123193584) is cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate?

The canonical SMILES for cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate is CC(=O)[C@@]1(C(=O)O)C[C@H]1C.COC(=O)[C@@]1(C(=O)Cc2ccc(Oc3ccnc4cc(OCc5ccccc5)c(OC)cc34)c(F)c2)C[C@H]1C.COc1cc2c(Oc3ccc(CC(=O)[C@]4(C(=O)Cc5ccc(F)cc5)C[C@H]4C)cc3F)ccnc2cc1OCc1ccccc1.COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCc1ccccc1.

What is the InChIKey of cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate?

The InChIKey is FJAOQHYVIINRKZ-GCVSKMQASA-N. The full InChI is InChI=1S/C37H31F2NO5.C31H28FNO6.C23H19FN2O3.C7H10O3/c1-23-21-37(23,35(41)17-24-8-11-27(38)12-9-24)36(42)18-26-10-13-32(29(39)16-26)45-31-14-15-40-30-20-34(33(43-2)19-28(30)31)44-22-25-6-4-3-5-7-25;1-19-17-31(19,30(35)37-3)29(34)14-21-9-10-26(23(32)13-21)39-25-11-12-33-24-16-28(27(36-2)15-22(24)25)38-18-20-7-5-4-6-8-20;1-27-22-12-17-19(13-23(22)28-14-15-5-3-2-4-6-15)26-10-9-20(17)29-21-8-7-16(25)11-18(21)24;1-4-3-7(4,5(2)8)6(9)10/h3-16,19-20,23H,17-18,21-22H2,1-2H3;4-13,15-16,19H,14,17-18H2,1-3H3;2-13H,14,25H2,1H3;4H,3H2,1-2H3,(H,9,10)/t23-,37-;19-,31+;;4-,7-/m11.1/s1.

What are the key properties of cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate?

cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate has a molecular weight of 1669.78 g/mol, XLogP of 19.93, 30 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-1-acetyl-2-methylcyclopropane-1-carboxylic acid;3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;1-[(1R,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropyl]-2-(4-fluorophenyl)ethanone;trans-methyl (1S,2R)-1-[2-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]acetyl]-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 123193584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).