3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one

C64H61ClF2N10O6 — CID 118165945

IUPAC3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
SMILESCC1(C)CN(c2ccc3cc(-c4cn5cc(F)ccc5n4)c(=O)oc3c2)CCN1.CC1(C)CN(c2ccc3cc(-c4cn5cccc(F)c5n4)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4cccc(Cl)c4)c(=O)oc3c2)CCN1
InChIInChI=1S/2C22H21FN4O2.C20H19ClN2O2/c1-22(2)13-26(8-7-24-22)16-5-3-14-9-17(21(28)29-19(14)10-16)18-12-27-11-15(23)4-6-20(27)25-18;1-22(2)13-27(9-7-24-22)15-6-5-14-10-16(21(28)29-19(14)11-15)18-12-26-8-3-4-17(23)20(26)25-18;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/h3-6,9-12,24H,7-8,13H2,1-2H3;3-6,8,10-12,24H,7,9,13H2,1-2H3;2-6,9-11,13,22H,7-8,12H2,1H3/t;;13-/m..0/s1
InChIKeyJSAIYCNHGAFWSP-LZVLKHNHSA-N
MW1139.70 g/mol
LogP10.78
Rot. Bonds6

About 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one

3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one (PubChem CID 118165945) has the molecular formula C64H61ClF2N10O6 and a molecular weight of 1139.70 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
PubChem CID118165945
Molecular FormulaC64H61ClF2N10O6
Molecular Weight1139.70 g/mol
Exact Mass1138.44
IUPAC Name3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
SMILESCC1(C)CN(c2ccc3cc(-c4cn5cc(F)ccc5n4)c(=O)oc3c2)CCN1.CC1(C)CN(c2ccc3cc(-c4cn5cccc(F)c5n4)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4cccc(Cl)c4)c(=O)oc3c2)CCN1
InChIInChI=1S/2C22H21FN4O2.C20H19ClN2O2/c1-22(2)13-26(8-7-24-22)16-5-3-14-9-17(21(28)29-19(14)10-16)18-12-27-11-15(23)4-6-20(27)25-18;1-22(2)13-27(9-7-24-22)15-6-5-14-10-16(21(28)29-19(14)11-15)18-12-26-8-3-4-17(23)20(26)25-18;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/h3-6,9-12,24H,7-8,13H2,1-2H3;3-6,8,10-12,24H,7,9,13H2,1-2H3;2-6,9-11,13,22H,7-8,12H2,1H3/t;;13-/m..0/s1
InChIKeyJSAIYCNHGAFWSP-LZVLKHNHSA-N
XLogP10.78
TPSA171.04 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.70
LogP ≤ 510.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one?
The IUPAC name of 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one (CID 118165945) is 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one is CC1(C)CN(c2ccc3cc(-c4cn5cc(F)ccc5n4)c(=O)oc3c2)CCN1.CC1(C)CN(c2ccc3cc(-c4cn5cccc(F)c5n4)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4cccc(Cl)c4)c(=O)oc3c2)CCN1.
What is the InChIKey of 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one?
The InChIKey is JSAIYCNHGAFWSP-LZVLKHNHSA-N. The full InChI is InChI=1S/2C22H21FN4O2.C20H19ClN2O2/c1-22(2)13-26(8-7-24-22)16-5-3-14-9-17(21(28)29-19(14)10-16)18-12-27-11-15(23)4-6-20(27)25-18;1-22(2)13-27(9-7-24-22)15-6-5-14-10-16(21(28)29-19(14)11-15)18-12-26-8-3-4-17(23)20(26)25-18;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/h3-6,9-12,24H,7-8,13H2,1-2H3;3-6,8,10-12,24H,7,9,13H2,1-2H3;2-6,9-11,13,22H,7-8,12H2,1H3/t;;13-/m..0/s1.
What are the key properties of 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one?
3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one has a molecular weight of 1139.70 g/mol, XLogP of 10.78, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(6-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-(3,3-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one is sourced from PubChem (CID 118165945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).