3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one

C126H125Cl2FN12O16 — CID 158468329

About 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one

3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one (PubChem CID 158468329) has the molecular formula C126H125Cl2FN12O16 and a molecular weight of 2153.36 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one
• PubChem CID: 158468329
• Molecular Formula: C126H125Cl2FN12O16
• Molecular Weight: 2153.36 g/mol
• Exact Mass: 2150.87
• IUPAC Name: 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one
• SMILES: C[C@@H]1CN(c2ccc3cc(-c4ccc5c(c4)OCCO5)c(=O)oc3c2)C[C@H](C)N1.C[C@H]1CN(c2ccc3cc(-c4ccc(F)cc4Cl)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4ccc5c(c4)OCCO5)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4cccc(Cl)c4)c(=O)oc3c2)CCN1.Cc1cccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)c1.Cc1cccc(-c2cc3ccc(N4CCN[C@@H](C)C4)cc3oc2=O)c1
• InChI: InChI=1S/C23H24N2O4.C22H22N2O4.C21H22N2O2.C20H18ClFN2O2.C20H19ClN2O2.C20H20N2O2/c1-14-12-25(13-15(2)24-14)18-5-3-17-9-19(23(26)29-21(17)11-18)16-4-6-20-22(10-16)28-8-7-27-20;1-14-13-24(7-6-23-14)17-4-2-16-10-18(22(25)28-20(16)12-17)15-3-5-19-21(11-15)27-9-8-26-19;1-14-4-3-5-16(10-14)19-11-17-6-7-18(12-20(17)25-21(19)24)23-9-8-22-15(2)13-23;1-12-11-24(7-6-23-12)15-4-2-13-8-17(20(25)26-19(13)10-15)16-5-3-14(22)9-18(16)21;1-13-12-23(8-7-22-13)17-6-5-15-10-18(20(24)25-19(15)11-17)14-3-2-4-16(21)9-14;1-14-3-2-4-15(11-14)18-12-16-5-6-17(13-19(16)24-20(18)23)22-9-7-21-8-10-22/h3-6,9-11,14-15,24H,7-8,12-13H2,1-2H3;2-5,10-12,14,23H,6-9,13H2,1H3;3-7,10-12,15,22H,8-9,13H2,1-2H3;2-5,8-10,12,23H,6-7,11H2,1H3;2-6,9-11,13,22H,7-8,12H2,1H3;2-6,11-13,21H,7-10H2,1H3/t14-,15+;14-;15-;12-;13-;/m.0000./s1
• InChIKey: HGAQJVYALDRCPL-CLJOOBHWSA-N
• XLogP: 21.15
• TPSA: 309.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2153.36
LogP ≤ 5	21.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one?

The IUPAC name of 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one (CID 158468329) is 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one.

What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one?

The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one is C[C@@H]1CN(c2ccc3cc(-c4ccc5c(c4)OCCO5)c(=O)oc3c2)C[C@H](C)N1.C[C@H]1CN(c2ccc3cc(-c4ccc(F)cc4Cl)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4ccc5c(c4)OCCO5)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4cccc(Cl)c4)c(=O)oc3c2)CCN1.Cc1cccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)c1.Cc1cccc(-c2cc3ccc(N4CCN[C@@H](C)C4)cc3oc2=O)c1.

What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one?

The InChIKey is HGAQJVYALDRCPL-CLJOOBHWSA-N. The full InChI is InChI=1S/C23H24N2O4.C22H22N2O4.C21H22N2O2.C20H18ClFN2O2.C20H19ClN2O2.C20H20N2O2/c1-14-12-25(13-15(2)24-14)18-5-3-17-9-19(23(26)29-21(17)11-18)16-4-6-20-22(10-16)28-8-7-27-20;1-14-13-24(7-6-23-14)17-4-2-16-10-18(22(25)28-20(16)12-17)15-3-5-19-21(11-15)27-9-8-26-19;1-14-4-3-5-16(10-14)19-11-17-6-7-18(12-20(17)25-21(19)24)23-9-8-22-15(2)13-23;1-12-11-24(7-6-23-12)15-4-2-13-8-17(20(25)26-19(13)10-15)16-5-3-14(22)9-18(16)21;1-13-12-23(8-7-22-13)17-6-5-15-10-18(20(24)25-19(15)11-17)14-3-2-4-16(21)9-14;1-14-3-2-4-15(11-14)18-12-16-5-6-17(13-19(16)24-20(18)23)22-9-7-21-8-10-22/h3-6,9-11,14-15,24H,7-8,12-13H2,1-2H3;2-5,10-12,14,23H,6-9,13H2,1H3;3-7,10-12,15,22H,8-9,13H2,1-2H3;2-5,8-10,12,23H,6-7,11H2,1H3;2-6,9-11,13,22H,7-8,12H2,1H3;2-6,11-13,21H,7-10H2,1H3/t14-,15+;14-;15-;12-;13-;/m.0000./s1.

What are the key properties of 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one?

3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 2153.36 g/mol, XLogP of 21.15, 12 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(3-methylphenyl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 158468329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).