11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

C104H108F3N15O4S — CID 160626678

IUPAC11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESC.C.C.C.CN1CCN(Cc2ccc(C3Nc4cc(F)cc5c4C(=NCC5=O)C3c3ccc(F)cc3)cc2)CC1.CN1CCN(Cc2ccc(C3Nc4cccc5c4C(=NCC5=O)C3c3ccc(F)cc3)cc2)CC1.Cc1ccc(C2Nc3cccc4c3C(=NCC4=O)C2c2cncn2C)cc1.O=C1CN=C2c3c(cccc31)NC(c1ccccc1)C2c1cncs1
InChIInChI=1S/C29H28F2N4O.C29H29FN4O.C22H20N4O.C20H15N3OS.4CH4/c1-34-10-12-35(13-11-34)17-18-2-4-20(5-3-18)28-26(19-6-8-21(30)9-7-19)29-27-23(25(36)16-32-29)14-22(31)15-24(27)33-28;1-33-13-15-34(16-14-33)18-19-5-7-21(8-6-19)28-26(20-9-11-22(30)12-10-20)29-27-23(25(35)17-31-29)3-2-4-24(27)32-28;1-13-6-8-14(9-7-13)21-20(17-10-23-12-26(17)2)22-19-15(18(27)11-24-22)4-3-5-16(19)25-21;24-15-9-22-20-17-13(15)7-4-8-14(17)23-19(12-5-2-1-3-6-12)18(20)16-10-21-11-25-16;;;;/h2-9,14-15,26,28,33H,10-13,16-17H2,1H3;2-12,26,28,32H,13-18H2,1H3;3-10,12,20-21,25H,11H2,1-2H3;1-8,10-11,18-19,23H,9H2;4*1H4
InChIKeyRHJUHMVOKXMCKI-UHFFFAOYSA-N
MW1721.17 g/mol
LogP19.45
Rot. Bonds12

About 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (PubChem CID 160626678) has the molecular formula C104H108F3N15O4S and a molecular weight of 1721.17 g/mol. Its IUPAC name is 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

Molecular Properties

Compound Name11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
PubChem CID160626678
Molecular FormulaC104H108F3N15O4S
Molecular Weight1721.17 g/mol
Exact Mass1719.84
IUPAC Name11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESC.C.C.C.CN1CCN(Cc2ccc(C3Nc4cc(F)cc5c4C(=NCC5=O)C3c3ccc(F)cc3)cc2)CC1.CN1CCN(Cc2ccc(C3Nc4cccc5c4C(=NCC5=O)C3c3ccc(F)cc3)cc2)CC1.Cc1ccc(C2Nc3cccc4c3C(=NCC4=O)C2c2cncn2C)cc1.O=C1CN=C2c3c(cccc31)NC(c1ccccc1)C2c1cncs1
InChIInChI=1S/C29H28F2N4O.C29H29FN4O.C22H20N4O.C20H15N3OS.4CH4/c1-34-10-12-35(13-11-34)17-18-2-4-20(5-3-18)28-26(19-6-8-21(30)9-7-19)29-27-23(25(36)16-32-29)14-22(31)15-24(27)33-28;1-33-13-15-34(16-14-33)18-19-5-7-21(8-6-19)28-26(20-9-11-22(30)12-10-20)29-27-23(25(35)17-31-29)3-2-4-24(27)32-28;1-13-6-8-14(9-7-13)21-20(17-10-23-12-26(17)2)22-19-15(18(27)11-24-22)4-3-5-16(19)25-21;24-15-9-22-20-17-13(15)7-4-8-14(17)23-19(12-5-2-1-3-6-12)18(20)16-10-21-11-25-16;;;;/h2-9,14-15,26,28,33H,10-13,16-17H2,1H3;2-12,26,28,32H,13-18H2,1H3;3-10,12,20-21,25H,11H2,1-2H3;1-8,10-11,18-19,23H,9H2;4*1H4
InChIKeyRHJUHMVOKXMCKI-UHFFFAOYSA-N
XLogP19.45
TPSA209.51 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.17
LogP ≤ 519.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The IUPAC name of 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (CID 160626678) is 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.
What is the SMILES notation for 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The canonical SMILES for 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is C.C.C.C.CN1CCN(Cc2ccc(C3Nc4cc(F)cc5c4C(=NCC5=O)C3c3ccc(F)cc3)cc2)CC1.CN1CCN(Cc2ccc(C3Nc4cccc5c4C(=NCC5=O)C3c3ccc(F)cc3)cc2)CC1.Cc1ccc(C2Nc3cccc4c3C(=NCC4=O)C2c2cncn2C)cc1.O=C1CN=C2c3c(cccc31)NC(c1ccccc1)C2c1cncs1.
What is the InChIKey of 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The InChIKey is RHJUHMVOKXMCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O.C29H29FN4O.C22H20N4O.C20H15N3OS.4CH4/c1-34-10-12-35(13-11-34)17-18-2-4-20(5-3-18)28-26(19-6-8-21(30)9-7-19)29-27-23(25(36)16-32-29)14-22(31)15-24(27)33-28;1-33-13-15-34(16-14-33)18-19-5-7-21(8-6-19)28-26(20-9-11-22(30)12-10-20)29-27-23(25(35)17-31-29)3-2-4-24(27)32-28;1-13-6-8-14(9-7-13)21-20(17-10-23-12-26(17)2)22-19-15(18(27)11-24-22)4-3-5-16(19)25-21;24-15-9-22-20-17-13(15)7-4-8-14(17)23-19(12-5-2-1-3-6-12)18(20)16-10-21-11-25-16;;;;/h2-9,14-15,26,28,33H,10-13,16-17H2,1H3;2-12,26,28,32H,13-18H2,1H3;3-10,12,20-21,25H,11H2,1-2H3;1-8,10-11,18-19,23H,9H2;4*1H4.
What are the key properties of 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one has a molecular weight of 1721.17 g/mol, XLogP of 19.45, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;methane;4-(3-methylimidazol-4-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-phenyl-4-(1,3-thiazol-5-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is sourced from PubChem (CID 160626678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).