ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C177H184ClF8N21O25 — CID 158970239

IUPACethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1cccnc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1ncccc21.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4cccnc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncc(F)cc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4cc(OCCO)c(Cl)nc4c3C(C)(C)C2)cc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ccc(OCCO)nc4c3C(C)(C)C2)cc1F
InChIInChI=1S/C27H29ClFN3O5.C27H30FN3O5.C25H25F2N3O3.2C25H26FN3O3.2C24H24FN3O3/c1-14(2)37-26(35)17-12-32(25(34)16-7-6-15(3)18(29)10-16)13-27(4,5)21-22(17)30-19-11-20(36-9-8-33)24(28)31-23(19)21;1-15(2)36-26(34)18-13-31(25(33)17-7-6-16(3)19(28)12-17)14-27(4,5)22-23(18)29-20-8-9-21(30-24(20)22)35-11-10-32;1-13(2)33-24(32)18-11-30(23(31)15-6-7-19(27)14(3)8-15)12-25(4,5)20-17-9-16(26)10-28-22(17)29-21(18)20;1-14(2)32-24(31)17-12-29(23(30)16-8-9-18(26)15(3)11-16)13-25(4,5)20-21(17)28-19-7-6-10-27-22(19)20;1-14(2)32-24(31)18-12-29(23(30)16-8-9-19(26)15(3)11-16)13-25(4,5)20-17-7-6-10-27-22(17)28-21(18)20;1-5-31-23(30)16-12-28(22(29)15-8-9-17(25)14(2)11-15)13-24(3,4)19-20(16)27-18-7-6-10-26-21(18)19;1-5-31-23(30)17-12-28(22(29)15-8-9-18(25)14(2)11-15)13-24(3,4)19-16-7-6-10-26-21(16)27-20(17)19/h6-7,10-12,14,30,33H,8-9,13H2,1-5H3;6-9,12-13,15,29,32H,10-11,14H2,1-5H3;6-11,13H,12H2,1-5H3,(H,28,29);6-12,14,28H,13H2,1-5H3;6-12,14H,13H2,1-5H3,(H,27,28);6-12,27H,5,13H2,1-4H3;6-12H,5,13H2,1-4H3,(H,26,27)
InChIKeyJNSIRTHKOWEYOI-UHFFFAOYSA-N
MW3192.98 g/mol
LogP31.91
Rot. Bonds27

About ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 158970239) has the molecular formula C177H184ClF8N21O25 and a molecular weight of 3192.98 g/mol. Its IUPAC name is ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

Molecular Properties

Compound Nameethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
PubChem CID158970239
Molecular FormulaC177H184ClF8N21O25
Molecular Weight3192.98 g/mol
Exact Mass3190.33
IUPAC Nameethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1cccnc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1ncccc21.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4cccnc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncc(F)cc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4cc(OCCO)c(Cl)nc4c3C(C)(C)C2)cc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ccc(OCCO)nc4c3C(C)(C)C2)cc1F
InChIInChI=1S/C27H29ClFN3O5.C27H30FN3O5.C25H25F2N3O3.2C25H26FN3O3.2C24H24FN3O3/c1-14(2)37-26(35)17-12-32(25(34)16-7-6-15(3)18(29)10-16)13-27(4,5)21-22(17)30-19-11-20(36-9-8-33)24(28)31-23(19)21;1-15(2)36-26(34)18-13-31(25(33)17-7-6-16(3)19(28)12-17)14-27(4,5)22-23(18)29-20-8-9-21(30-24(20)22)35-11-10-32;1-13(2)33-24(32)18-11-30(23(31)15-6-7-19(27)14(3)8-15)12-25(4,5)20-17-9-16(26)10-28-22(17)29-21(18)20;1-14(2)32-24(31)17-12-29(23(30)16-8-9-18(26)15(3)11-16)13-25(4,5)20-21(17)28-19-7-6-10-27-22(19)20;1-14(2)32-24(31)18-12-29(23(30)16-8-9-19(26)15(3)11-16)13-25(4,5)20-17-7-6-10-27-22(17)28-21(18)20;1-5-31-23(30)16-12-28(22(29)15-8-9-17(25)14(2)11-15)13-24(3,4)19-20(16)27-18-7-6-10-26-21(18)19;1-5-31-23(30)17-12-28(22(29)15-8-9-18(25)14(2)11-15)13-24(3,4)19-16-7-6-10-26-21(16)27-20(17)19/h6-7,10-12,14,30,33H,8-9,13H2,1-5H3;6-9,12-13,15,29,32H,10-11,14H2,1-5H3;6-11,13H,12H2,1-5H3,(H,28,29);6-12,14,28H,13H2,1-5H3;6-12,14H,13H2,1-5H3,(H,27,28);6-12,27H,5,13H2,1-4H3;6-12H,5,13H2,1-4H3,(H,26,27)
InChIKeyJNSIRTHKOWEYOI-UHFFFAOYSA-N
XLogP31.91
TPSA585.95 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003192.98
LogP ≤ 531.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The IUPAC name of ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 158970239) is ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.
What is the SMILES notation for ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The canonical SMILES for ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1cccnc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1ncccc21.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4cccnc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncc(F)cc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4cc(OCCO)c(Cl)nc4c3C(C)(C)C2)cc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ccc(OCCO)nc4c3C(C)(C)C2)cc1F.
What is the InChIKey of ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The InChIKey is JNSIRTHKOWEYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O5.C27H30FN3O5.C25H25F2N3O3.2C25H26FN3O3.2C24H24FN3O3/c1-14(2)37-26(35)17-12-32(25(34)16-7-6-15(3)18(29)10-16)13-27(4,5)21-22(17)30-19-11-20(36-9-8-33)24(28)31-23(19)21;1-15(2)36-26(34)18-13-31(25(33)17-7-6-16(3)19(28)12-17)14-27(4,5)22-23(18)29-20-8-9-21(30-24(20)22)35-11-10-32;1-13(2)33-24(32)18-11-30(23(31)15-6-7-19(27)14(3)8-15)12-25(4,5)20-17-9-16(26)10-28-22(17)29-21(18)20;1-14(2)32-24(31)17-12-29(23(30)16-8-9-18(26)15(3)11-16)13-25(4,5)20-21(17)28-19-7-6-10-27-22(19)20;1-14(2)32-24(31)18-12-29(23(30)16-8-9-19(26)15(3)11-16)13-25(4,5)20-17-7-6-10-27-22(17)28-21(18)20;1-5-31-23(30)16-12-28(22(29)15-8-9-17(25)14(2)11-15)13-24(3,4)19-20(16)27-18-7-6-10-26-21(18)19;1-5-31-23(30)17-12-28(22(29)15-8-9-18(25)14(2)11-15)13-24(3,4)19-16-7-6-10-26-21(16)27-20(17)19/h6-7,10-12,14,30,33H,8-9,13H2,1-5H3;6-9,12-13,15,29,32H,10-11,14H2,1-5H3;6-11,13H,12H2,1-5H3,(H,28,29);6-12,14,28H,13H2,1-5H3;6-12,14H,13H2,1-5H3,(H,27,28);6-12,27H,5,13H2,1-4H3;6-12H,5,13H2,1-4H3,(H,26,27).
What are the key properties of ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate has a molecular weight of 3192.98 g/mol, XLogP of 31.91, 27 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-12-(3-fluoro-4-methylbenzoyl)-5-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 4-fluoro-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is sourced from PubChem (CID 158970239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).