5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate

C124H129F3N8O20S — CID 162201975

IUPAC5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)oc2c1.CCN(CC)c1ccc2cc(C(=O)c3cc4ccc(C)cc4oc3=O)c(=O)oc2c1.CCOC(=O)c1cc2ccc(N(C)C)cc2oc1=O.CCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O.CN(C)c1ccc(/C=C/C(=O)c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)cc1
InChIInChI=1S/C30H34N2O3.C26H26N2O2S.C24H21NO5.C16H19NO4.C14H14F3NO2.C14H15NO4/c1-29(2)13-15-32-16-14-30(3,4)25-26(32)23(29)18-20-17-22(28(34)35-27(20)25)24(33)12-9-19-7-10-21(11-8-19)31(5)6;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-4-25(5-2)17-9-8-16-12-19(24(28)30-21(16)13-17)22(26)18-11-15-7-6-14(3)10-20(15)29-23(18)27;1-4-17(5-2)12-8-7-11-9-13(15(18)20-6-3)16(19)21-14(11)10-12;1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9;1-4-18-13(16)11-7-9-5-6-10(15(2)3)8-12(9)19-14(11)17/h7-12,17-18H,13-16H2,1-6H3;5-8,13-14H,9-12H2,1-4H3;6-13H,4-5H2,1-3H3;7-10H,4-6H2,1-3H3;5-8H,3-4H2,1-2H3;5-8H,4H2,1-3H3/b12-9+;;;;;
InChIKeyZRSAAQQJPHHUMA-JDFKNOFESA-N
MW2140.49 g/mol
LogP24.96
Rot. Bonds21

About 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate

5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate (PubChem CID 162201975) has the molecular formula C124H129F3N8O20S and a molecular weight of 2140.49 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate
PubChem CID162201975
Molecular FormulaC124H129F3N8O20S
Molecular Weight2140.49 g/mol
Exact Mass2138.90
IUPAC Name5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)oc2c1.CCN(CC)c1ccc2cc(C(=O)c3cc4ccc(C)cc4oc3=O)c(=O)oc2c1.CCOC(=O)c1cc2ccc(N(C)C)cc2oc1=O.CCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O.CN(C)c1ccc(/C=C/C(=O)c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)cc1
InChIInChI=1S/C30H34N2O3.C26H26N2O2S.C24H21NO5.C16H19NO4.C14H14F3NO2.C14H15NO4/c1-29(2)13-15-32-16-14-30(3,4)25-26(32)23(29)18-20-17-22(28(34)35-27(20)25)24(33)12-9-19-7-10-21(11-8-19)31(5)6;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-4-25(5-2)17-9-8-16-12-19(24(28)30-21(16)13-17)22(26)18-11-15-7-6-14(3)10-20(15)29-23(18)27;1-4-17(5-2)12-8-7-11-9-13(15(18)20-6-3)16(19)21-14(11)10-12;1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9;1-4-18-13(16)11-7-9-5-6-10(15(2)3)8-12(9)19-14(11)17/h7-12,17-18H,13-16H2,1-6H3;5-8,13-14H,9-12H2,1-4H3;6-13H,4-5H2,1-3H3;7-10H,4-6H2,1-3H3;5-8H,3-4H2,1-2H3;5-8H,4H2,1-3H3/b12-9+;;;;;
InChIKeyZRSAAQQJPHHUMA-JDFKNOFESA-N
XLogP24.96
TPSA333.78 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002140.49
LogP ≤ 524.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate (CID 162201975) is 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)oc2c1.CCN(CC)c1ccc2cc(C(=O)c3cc4ccc(C)cc4oc3=O)c(=O)oc2c1.CCOC(=O)c1cc2ccc(N(C)C)cc2oc1=O.CCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O.CN(C)c1ccc(/C=C/C(=O)c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate?
The InChIKey is ZRSAAQQJPHHUMA-JDFKNOFESA-N. The full InChI is InChI=1S/C30H34N2O3.C26H26N2O2S.C24H21NO5.C16H19NO4.C14H14F3NO2.C14H15NO4/c1-29(2)13-15-32-16-14-30(3,4)25-26(32)23(29)18-20-17-22(28(34)35-27(20)25)24(33)12-9-19-7-10-21(11-8-19)31(5)6;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-4-25(5-2)17-9-8-16-12-19(24(28)30-21(16)13-17)22(26)18-11-15-7-6-14(3)10-20(15)29-23(18)27;1-4-17(5-2)12-8-7-11-9-13(15(18)20-6-3)16(19)21-14(11)10-12;1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9;1-4-18-13(16)11-7-9-5-6-10(15(2)3)8-12(9)19-14(11)17/h7-12,17-18H,13-16H2,1-6H3;5-8,13-14H,9-12H2,1-4H3;6-13H,4-5H2,1-3H3;7-10H,4-6H2,1-3H3;5-8H,3-4H2,1-2H3;5-8H,4H2,1-3H3/b12-9+;;;;;.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate?
5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate has a molecular weight of 2140.49 g/mol, XLogP of 24.96, 21 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-[7-(diethylamino)-2-oxochromene-3-carbonyl]-7-methylchromen-2-one;7-(diethylamino)-4-(trifluoromethyl)chromen-2-one;5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;ethyl 7-(diethylamino)-2-oxochromene-3-carboxylate;ethyl 7-(dimethylamino)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 162201975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).