3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one

C96H88F2N22O11S — CID 158674448

IUPAC3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one
SMILESCOc1cccc(-c2cc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3oc2=O)n1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2cccnc2n1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2ccsc2n1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C21H23N3O3.C20H18N4O2.C19H16FN5O2.C18H15FN4O2S.C18H16N6O2/c1-13-11-24(12-14(2)22-13)16-8-7-15-9-17(21(25)27-19(15)10-16)18-5-4-6-20(23-18)26-3;25-20-15(19-22-16-3-1-2-4-17(16)23-19)11-13-5-6-14(12-18(13)26-20)24-9-7-21-8-10-24;20-15-8-12(24-6-3-21-4-7-24)9-17-13(15)10-14(18(26)27-17)16-11-25-5-1-2-22-19(25)23-16;19-14-7-11(22-3-1-20-2-4-22)8-16-12(14)9-13(17(24)25-16)15-10-23-5-6-26-18(23)21-15;25-18-13(16-22-14-9-20-10-21-17(14)23-16)7-11-1-2-12(8-15(11)26-18)24-5-3-19-4-6-24/h4-10,13-14,22H,11-12H2,1-3H3;1-6,11-12,21H,7-10H2,(H,22,23);1-2,5,8-11,21H,3-4,6-7H2;5-10,20H,1-4H2;1-2,7-10,19H,3-6H2,(H,20,21,22,23)/t13-,14+;;;;
InChIKeyIEINFCGMWCYHHZ-LSZCJTLMSA-N
MW1795.97 g/mol
LogP12.10
Rot. Bonds11

About 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one

3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one (PubChem CID 158674448) has the molecular formula C96H88F2N22O11S and a molecular weight of 1795.97 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one
PubChem CID158674448
Molecular FormulaC96H88F2N22O11S
Molecular Weight1795.97 g/mol
Exact Mass1794.67
IUPAC Name3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one
SMILESCOc1cccc(-c2cc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3oc2=O)n1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2cccnc2n1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2ccsc2n1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C21H23N3O3.C20H18N4O2.C19H16FN5O2.C18H15FN4O2S.C18H16N6O2/c1-13-11-24(12-14(2)22-13)16-8-7-15-9-17(21(25)27-19(15)10-16)18-5-4-6-20(23-18)26-3;25-20-15(19-22-16-3-1-2-4-17(16)23-19)11-13-5-6-14(12-18(13)26-20)24-9-7-21-8-10-24;20-15-8-12(24-6-3-21-4-7-24)9-17-13(15)10-14(18(26)27-17)16-11-25-5-1-2-22-19(25)23-16;19-14-7-11(22-3-1-20-2-4-22)8-16-12(14)9-13(17(24)25-16)15-10-23-5-6-26-18(23)21-15;25-18-13(16-22-14-9-20-10-21-17(14)23-16)7-11-1-2-12(8-15(11)26-18)24-5-3-19-4-6-24/h4-10,13-14,22H,11-12H2,1-3H3;1-6,11-12,21H,7-10H2,(H,22,23);1-2,5,8-11,21H,3-4,6-7H2;5-10,20H,1-4H2;1-2,7-10,19H,3-6H2,(H,20,21,22,23)/t13-,14+;;;;
InChIKeyIEINFCGMWCYHHZ-LSZCJTLMSA-N
XLogP12.10
TPSA380.15 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds11
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001795.97
LogP ≤ 512.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one (CID 158674448) is 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one is COc1cccc(-c2cc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3oc2=O)n1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2cccnc2n1.O=c1oc2cc(N3CCNCC3)cc(F)c2cc1-c1cn2ccsc2n1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ccccc2[nH]1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1nc2ncncc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one?
The InChIKey is IEINFCGMWCYHHZ-LSZCJTLMSA-N. The full InChI is InChI=1S/C21H23N3O3.C20H18N4O2.C19H16FN5O2.C18H15FN4O2S.C18H16N6O2/c1-13-11-24(12-14(2)22-13)16-8-7-15-9-17(21(25)27-19(15)10-16)18-5-4-6-20(23-18)26-3;25-20-15(19-22-16-3-1-2-4-17(16)23-19)11-13-5-6-14(12-18(13)26-20)24-9-7-21-8-10-24;20-15-8-12(24-6-3-21-4-7-24)9-17-13(15)10-14(18(26)27-17)16-11-25-5-1-2-22-19(25)23-16;19-14-7-11(22-3-1-20-2-4-22)8-16-12(14)9-13(17(24)25-16)15-10-23-5-6-26-18(23)21-15;25-18-13(16-22-14-9-20-10-21-17(14)23-16)7-11-1-2-12(8-15(11)26-18)24-5-3-19-4-6-24/h4-10,13-14,22H,11-12H2,1-3H3;1-6,11-12,21H,7-10H2,(H,22,23);1-2,5,8-11,21H,3-4,6-7H2;5-10,20H,1-4H2;1-2,7-10,19H,3-6H2,(H,20,21,22,23)/t13-,14+;;;;.
What are the key properties of 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one?
3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one has a molecular weight of 1795.97 g/mol, XLogP of 12.10, 11 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methoxy-2-pyridinyl)chromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[2,1-b][1,3]thiazol-6-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(7H-purin-8-yl)chromen-2-one is sourced from PubChem (CID 158674448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).