2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

C128H140ClF5N14O12 — CID 158893999

About 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (PubChem CID 158893999) has the molecular formula C128H140ClF5N14O12 and a molecular weight of 2197.06 g/mol. Its IUPAC name is 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
• PubChem CID: 158893999
• Molecular Formula: C128H140ClF5N14O12
• Molecular Weight: 2197.06 g/mol
• Exact Mass: 2195.04
• IUPAC Name: 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
• SMILES: CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(CC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.Cc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(CC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1
• InChI: InChI=1S/C32H44FN5O.C26H27FN2O.C24H26F2N4O.C24H22FNO5.C22H21ClN2O4/c1-20-6-7-23(28(33)16-20)12-13-35-30(39)24-8-10-26(11-9-24)36-31(38-15-14-34-21(2)19-38)37-29-18-25-17-27(22(29)3)32(25,4)5;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-30(2)23-18-5-3-4-6-21(18)28-22(29-23)13-15-7-10-17(11-8-15)27-24(31)16-9-12-19(25)20(26)14-16;25-17-2-3-18-19(27)12-23(31-22(18)11-17)20(28)9-15-5-7-26(8-6-15)13-16-1-4-21-24(10-16)30-14-29-21;23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20/h6-11,16,21-22,25,27,29,34H,12-15,17-19H2,1-5H3,(H,35,39)(H,36,37);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);3-6,9,12,14-15,17H,7-8,10-11,13H2,1-2H3,(H,27,31);1-4,10-12,15H,5-9,13-14H2;1-4,9-11,16,24H,5-8,12-13H2/t21-,22-,25+,27-,29?;18-;;;/m01.../s1
• InChIKey: JEPGSHYJWQLTCG-YJKZZTOPSA-N
• XLogP: 23.55
• TPSA: 292.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.06
LogP ≤ 5	23.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

The IUPAC name of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (CID 158893999) is 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.

What is the SMILES notation for 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

The canonical SMILES for 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(CC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.Cc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(CC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1.

What is the InChIKey of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

The InChIKey is JEPGSHYJWQLTCG-YJKZZTOPSA-N. The full InChI is InChI=1S/C32H44FN5O.C26H27FN2O.C24H26F2N4O.C24H22FNO5.C22H21ClN2O4/c1-20-6-7-23(28(33)16-20)12-13-35-30(39)24-8-10-26(11-9-24)36-31(38-15-14-34-21(2)19-38)37-29-18-25-17-27(22(29)3)32(25,4)5;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-30(2)23-18-5-3-4-6-21(18)28-22(29-23)13-15-7-10-17(11-8-15)27-24(31)16-9-12-19(25)20(26)14-16;25-17-2-3-18-19(27)12-23(31-22(18)11-17)20(28)9-15-5-7-26(8-6-15)13-16-1-4-21-24(10-16)30-14-29-21;23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20/h6-11,16,21-22,25,27,29,34H,12-15,17-19H2,1-5H3,(H,35,39)(H,36,37);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);3-6,9,12,14-15,17H,7-8,10-11,13H2,1-2H3,(H,27,31);1-4,10-12,15H,5-9,13-14H2;1-4,9-11,16,24H,5-8,12-13H2/t21-,22-,25+,27-,29?;18-;;;/m01.../s1.

What are the key properties of 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide has a molecular weight of 2197.06 g/mol, XLogP of 23.55, 25 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]acetyl]-7-fluorochromen-4-one;4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]methyl]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methylphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is sourced from PubChem (CID 158893999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).