5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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

C156H165N13O13S4 — CID 162053273

About 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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

5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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 (PubChem CID 162053273) has the molecular formula C156H165N13O13S4 and a molecular weight of 2558.38 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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.

Molecular Properties

• Compound Name: 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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
• PubChem CID: 162053273
• Molecular Formula: C156H165N13O13S4
• Molecular Weight: 2558.38 g/mol
• Exact Mass: 2556.15
• IUPAC Name: 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2nc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)oc2c1.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4c(C(C)(C)C)cc(C(C)(C)C)cc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3
• InChI: InChI=1S/C34H42N2O3.C28H34N2O2S.2C26H26N2O2S.C22H19N3O2.C20H18N2O2S/c1-31(2,3)20-17-22(32(4,5)6)26-24(18-20)38-29(35-26)21-15-19-16-23-27-25(28(19)39-30(21)37)34(9,10)12-14-36(27)13-11-33(23,7)8;1-9-30(10-2)19-12-11-17-13-20(26(31)32-22(17)16-19)25-29-24-21(28(6,7)8)14-18(27(3,4)5)15-23(24)33-25;2*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;26-22-16(21-23-17-7-1-2-8-18(17)24-21)12-14-11-13-5-3-9-25-10-4-6-15(19(13)25)20(14)27-22;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h15-18H,11-14H2,1-10H3;11-16H,9-10H2,1-8H3;2*5-8,13-14H,9-12H2,1-4H3;1-2,7-8,11-12H,3-6,9-10H2,(H,23,24);5-12H,3-4H2,1-2H3
• InChIKey: YYVGPKONNGOOJL-UHFFFAOYSA-N
• XLogP: 37.30
• TPSA: 306.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2558.38
LogP ≤ 5	37.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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?

The IUPAC name of 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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 (CID 162053273) is 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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.

What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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?

The canonical SMILES for 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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 is CC(C)(C)c1cc(C(C)(C)C)c2nc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)oc2c1.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4c(C(C)(C)C)cc(C(C)(C)C)cc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=c1oc2c3c4c(cc2cc1-c1nc2ccccc2[nH]1)CCCN4CCC3.

What is the InChIKey of 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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?

The InChIKey is YYVGPKONNGOOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O3.C28H34N2O2S.2C26H26N2O2S.C22H19N3O2.C20H18N2O2S/c1-31(2,3)20-17-22(32(4,5)6)26-24(18-20)38-29(35-26)21-15-19-16-23-27-25(28(19)39-30(21)37)34(9,10)12-14-36(27)13-11-33(23,7)8;1-9-30(10-2)19-12-11-17-13-20(26(31)32-22(17)16-19)25-29-24-21(28(6,7)8)14-18(27(3,4)5)15-23(24)33-25;2*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;26-22-16(21-23-17-7-1-2-8-18(17)24-21)12-14-11-13-5-3-9-25-10-4-6-15(19(13)25)20(14)27-22;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h15-18H,11-14H2,1-10H3;11-16H,9-10H2,1-8H3;2*5-8,13-14H,9-12H2,1-4H3;1-2,7-8,11-12H,3-6,9-10H2,(H,23,24);5-12H,3-4H2,1-2H3.

What are the key properties of 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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?

5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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 has a molecular weight of 2558.38 g/mol, XLogP of 37.30, 12 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1H-benzimidazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;bis(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-(4,6-ditert-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(4,6-ditert-butyl-1,3-benzoxazol-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 is sourced from PubChem (CID 162053273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).