2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride

C117H98Cl3N13O15 — CID 160885945

IUPAC2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride
SMILESCCCN(CCC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccc(C)cc4o3)c(=O)oc2c1.COc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12.Cc1ccc2oc(=O)c(-c3nc4ccccc4[nH]3)cc2c1.Cl.Cl.O=c1oc2ccc3ccccc3c2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N3O2.C21H20N2O3.C20H17ClN2O3.C20H12N2O2.C17H12N2O3.C17H12N2O2.2ClH/c1-3-11-25(12-4-2)16-10-9-15-13-17(22(26)27-20(15)14-16)21-23-18-7-5-6-8-19(18)24-21;1-4-23(5-2)15-8-7-14-11-16(21(24)26-18(14)12-15)20-22-17-9-6-13(3)10-19(17)25-20;1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19;23-20-15(19-21-16-7-3-4-8-17(16)22-19)11-14-13-6-2-1-5-12(13)9-10-18(14)24-20;1-21-14-8-4-5-10-9-11(17(20)22-15(10)14)16-18-12-6-2-3-7-13(12)19-16;1-10-6-7-15-11(8-10)9-12(17(20)21-15)16-18-13-4-2-3-5-14(13)19-16;;/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24);6-12H,4-5H2,1-3H3;5-11H,3-4H2,1-2H3;1-11H,(H,21,22);2-9H,1H3,(H,18,19);2-9H,1H3,(H,18,19);2*1H
InChIKeyCXEKLZVRHNUGTK-UHFFFAOYSA-N
MW2032.51 g/mol
LogP27.14
Rot. Bonds18

About 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride

2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride (PubChem CID 160885945) has the molecular formula C117H98Cl3N13O15 and a molecular weight of 2032.51 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride
PubChem CID160885945
Molecular FormulaC117H98Cl3N13O15
Molecular Weight2032.51 g/mol
Exact Mass2029.64
IUPAC Name2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride
SMILESCCCN(CCC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccc(C)cc4o3)c(=O)oc2c1.COc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12.Cc1ccc2oc(=O)c(-c3nc4ccccc4[nH]3)cc2c1.Cl.Cl.O=c1oc2ccc3ccccc3c2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N3O2.C21H20N2O3.C20H17ClN2O3.C20H12N2O2.C17H12N2O3.C17H12N2O2.2ClH/c1-3-11-25(12-4-2)16-10-9-15-13-17(22(26)27-20(15)14-16)21-23-18-7-5-6-8-19(18)24-21;1-4-23(5-2)15-8-7-14-11-16(21(24)26-18(14)12-15)20-22-17-9-6-13(3)10-19(17)25-20;1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19;23-20-15(19-21-16-7-3-4-8-17(16)22-19)11-14-13-6-2-1-5-12(13)9-10-18(14)24-20;1-21-14-8-4-5-10-9-11(17(20)22-15(10)14)16-18-12-6-2-3-7-13(12)19-16;1-10-6-7-15-11(8-10)9-12(17(20)21-15)16-18-13-4-2-3-5-14(13)19-16;;/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24);6-12H,4-5H2,1-3H3;5-11H,3-4H2,1-2H3;1-11H,(H,21,22);2-9H,1H3,(H,18,19);2-9H,1H3,(H,18,19);2*1H
InChIKeyCXEKLZVRHNUGTK-UHFFFAOYSA-N
XLogP27.14
TPSA366.99 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002032.51
LogP ≤ 527.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride with MolForge

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Related Compounds

3-(1H-benzimidazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;4-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-propylamino]propanoic acid
CID 160554931
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 161382683
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
3-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;carbon dioxide;2-[7-[3-carboxypropyl(methyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole;4-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(6-chloro-1H-benzimidazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;4-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]butanoic acid;3-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-methylamino]propane-1-sulfonic acid;2-[7-[methyl(3-sulfopropyl)amino]-2-oxochromen-3-yl]-6-(sulfinatoamino)-1,3-benzoxazole
CID 176542451
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930
3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
2-(1H-benzimidazol-2-yl)-5-chloro-1,3-benzoxazole
CID 135692693
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 101459729
7-(diethylamino)-3-quinazolin-4-ylchromen-2-one
CID 169224187
3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one
CID 3465479

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride?
The IUPAC name of 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride (CID 160885945) is 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride is CCCN(CCC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccc(C)cc4o3)c(=O)oc2c1.COc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12.Cc1ccc2oc(=O)c(-c3nc4ccccc4[nH]3)cc2c1.Cl.Cl.O=c1oc2ccc3ccccc3c2cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride?
The InChIKey is CXEKLZVRHNUGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C21H20N2O3.C20H17ClN2O3.C20H12N2O2.C17H12N2O3.C17H12N2O2.2ClH/c1-3-11-25(12-4-2)16-10-9-15-13-17(22(26)27-20(15)14-16)21-23-18-7-5-6-8-19(18)24-21;1-4-23(5-2)15-8-7-14-11-16(21(24)26-18(14)12-15)20-22-17-9-6-13(3)10-19(17)25-20;1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19;23-20-15(19-21-16-7-3-4-8-17(16)22-19)11-14-13-6-2-1-5-12(13)9-10-18(14)24-20;1-21-14-8-4-5-10-9-11(17(20)22-15(10)14)16-18-12-6-2-3-7-13(12)19-16;1-10-6-7-15-11(8-10)9-12(17(20)21-15)16-18-13-4-2-3-5-14(13)19-16;;/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24);6-12H,4-5H2,1-3H3;5-11H,3-4H2,1-2H3;1-11H,(H,21,22);2-9H,1H3,(H,18,19);2-9H,1H3,(H,18,19);2*1H.
What are the key properties of 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride?
2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride has a molecular weight of 2032.51 g/mol, XLogP of 27.14, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)benzo[f]chromen-3-one;3-(1H-benzimidazol-2-yl)-7-(dipropylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-8-methoxychromen-2-one;3-(1H-benzimidazol-2-yl)-6-methylchromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methyl-1,3-benzoxazol-2-yl)chromen-2-one;dihydrochloride is sourced from PubChem (CID 160885945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).