7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one

C121H122FN17O16S2 — CID 159273881

IUPAC7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one
SMILESCOc1ccc(-c2cc3c(F)cc(N4C[C@@H]5C[C@H]4CN5)cc3oc2=O)cc1OC.COc1ccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)cc1.COc1ccc(-c2cc3ccc(N4CCN[C@H](C)C4)cc3oc2=O)cc1.CSc1cccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)n1.C[C@H]1CN(c2ccc3cc(-c4ccccn4)c(=O)oc3c2)CCN1.Cc1nn2cc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)nc2s1
InChIInChI=1S/C22H21FN2O4.C21H22N2O3.C20H21N5O2S.C20H20N2O3.C19H19N3O2S.C19H19N3O2/c1-27-19-4-3-12(5-21(19)28-2)16-9-17-18(23)7-14(8-20(17)29-22(16)26)25-11-13-6-15(25)10-24-13;1-14-13-23(10-9-22-14)17-6-3-16-11-19(21(24)26-20(16)12-17)15-4-7-18(25-2)8-5-15;1-11-8-24(9-12(2)21-11)15-5-4-14-6-16(19(26)27-18(14)7-15)17-10-25-20(22-17)28-13(3)23-25;1-24-17-6-3-14(4-7-17)18-12-15-2-5-16(13-19(15)25-20(18)23)22-10-8-21-9-11-22;1-25-18-4-2-3-16(21-18)15-11-13-5-6-14(12-17(13)24-19(15)23)22-9-7-20-8-10-22;1-13-12-22(9-8-20-13)15-6-5-14-10-16(17-4-2-3-7-21-17)19(23)24-18(14)11-15/h3-5,7-9,13,15,24H,6,10-11H2,1-2H3;3-8,11-12,14,22H,9-10,13H2,1-2H3;4-7,10-12,21H,8-9H2,1-3H3;2-7,12-13,21H,8-11H2,1H3;2-6,11-12,20H,7-10H2,1H3;2-7,10-11,13,20H,8-9,12H2,1H3/t13-,15-;14-;11-,12+;;;13-/m01...0/s1
InChIKeyKYBARAYVXVSUSI-ZQNZMEFQSA-N
MW2153.54 g/mol
LogP18.01
Rot. Bonds17

About 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one

7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one (PubChem CID 159273881) has the molecular formula C121H122FN17O16S2 and a molecular weight of 2153.54 g/mol. Its IUPAC name is 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one
PubChem CID159273881
Molecular FormulaC121H122FN17O16S2
Molecular Weight2153.54 g/mol
Exact Mass2151.87
IUPAC Name7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one
SMILESCOc1ccc(-c2cc3c(F)cc(N4C[C@@H]5C[C@H]4CN5)cc3oc2=O)cc1OC.COc1ccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)cc1.COc1ccc(-c2cc3ccc(N4CCN[C@H](C)C4)cc3oc2=O)cc1.CSc1cccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)n1.C[C@H]1CN(c2ccc3cc(-c4ccccn4)c(=O)oc3c2)CCN1.Cc1nn2cc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)nc2s1
InChIInChI=1S/C22H21FN2O4.C21H22N2O3.C20H21N5O2S.C20H20N2O3.C19H19N3O2S.C19H19N3O2/c1-27-19-4-3-12(5-21(19)28-2)16-9-17-18(23)7-14(8-20(17)29-22(16)26)25-11-13-6-15(25)10-24-13;1-14-13-23(10-9-22-14)17-6-3-16-11-19(21(24)26-20(16)12-17)15-4-7-18(25-2)8-5-15;1-11-8-24(9-12(2)21-11)15-5-4-14-6-16(19(26)27-18(14)7-15)17-10-25-20(22-17)28-13(3)23-25;1-24-17-6-3-14(4-7-17)18-12-15-2-5-16(13-19(15)25-20(18)23)22-10-8-21-9-11-22;1-25-18-4-2-3-16(21-18)15-11-13-5-6-14(12-17(13)24-19(15)23)22-9-7-20-8-10-22;1-13-12-22(9-8-20-13)15-6-5-14-10-16(17-4-2-3-7-21-17)19(23)24-18(14)11-15/h3-5,7-9,13,15,24H,6,10-11H2,1-2H3;3-8,11-12,14,22H,9-10,13H2,1-2H3;4-7,10-12,21H,8-9H2,1-3H3;2-7,12-13,21H,8-11H2,1H3;2-6,11-12,20H,7-10H2,1H3;2-7,10-11,13,20H,8-9,12H2,1H3/t13-,15-;14-;11-,12+;;;13-/m01...0/s1
InChIKeyKYBARAYVXVSUSI-ZQNZMEFQSA-N
XLogP18.01
TPSA365.77 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds17
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002153.54
LogP ≤ 518.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one with MolForge

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Related Compounds

3-(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(3,4-dimethoxyphenyl)-7-[(2S)-2-methylpiperazin-1-yl]chromen-2-one;7-[2-(dimethylamino)ethylamino]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(8-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-[(1-methylpiperidin-4-yl)amino]chromen-2-one
CID 157838974
7-(1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(1-phenylimidazol-4-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)chromen-2-one
CID 159100967
3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one
CID 160804521
7-[(Dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-ethylpiperazin-1-yl)-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperidin-4-yloxychromen-2-one;7-(4-propan-2-ylpiperazin-1-yl)-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one;7-(4-propylpiperazin-1-yl)-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one
CID 161295708

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one?
The IUPAC name of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one (CID 159273881) is 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one?
The canonical SMILES for 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one is COc1ccc(-c2cc3c(F)cc(N4C[C@@H]5C[C@H]4CN5)cc3oc2=O)cc1OC.COc1ccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)cc1.COc1ccc(-c2cc3ccc(N4CCN[C@H](C)C4)cc3oc2=O)cc1.CSc1cccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)n1.C[C@H]1CN(c2ccc3cc(-c4ccccn4)c(=O)oc3c2)CCN1.Cc1nn2cc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)nc2s1.
What is the InChIKey of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one?
The InChIKey is KYBARAYVXVSUSI-ZQNZMEFQSA-N. The full InChI is InChI=1S/C22H21FN2O4.C21H22N2O3.C20H21N5O2S.C20H20N2O3.C19H19N3O2S.C19H19N3O2/c1-27-19-4-3-12(5-21(19)28-2)16-9-17-18(23)7-14(8-20(17)29-22(16)26)25-11-13-6-15(25)10-24-13;1-14-13-23(10-9-22-14)17-6-3-16-11-19(21(24)26-20(16)12-17)15-4-7-18(25-2)8-5-15;1-11-8-24(9-12(2)21-11)15-5-4-14-6-16(19(26)27-18(14)7-15)17-10-25-20(22-17)28-13(3)23-25;1-24-17-6-3-14(4-7-17)18-12-15-2-5-16(13-19(15)25-20(18)23)22-10-8-21-9-11-22;1-25-18-4-2-3-16(21-18)15-11-13-5-6-14(12-17(13)24-19(15)23)22-9-7-20-8-10-22;1-13-12-22(9-8-20-13)15-6-5-14-10-16(17-4-2-3-7-21-17)19(23)24-18(14)11-15/h3-5,7-9,13,15,24H,6,10-11H2,1-2H3;3-8,11-12,14,22H,9-10,13H2,1-2H3;4-7,10-12,21H,8-9H2,1-3H3;2-7,12-13,21H,8-11H2,1H3;2-6,11-12,20H,7-10H2,1H3;2-7,10-11,13,20H,8-9,12H2,1H3/t13-,15-;14-;11-,12+;;;13-/m01...0/s1.
What are the key properties of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one?
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 2153.54 g/mol, XLogP of 18.01, 17 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 159273881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).