9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C155H127F15N24O8 — CID 157493479

About 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 157493479) has the molecular formula C155H127F15N24O8 and a molecular weight of 2738.85 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 157493479
• Molecular Formula: C155H127F15N24O8
• Molecular Weight: 2738.85 g/mol
• Exact Mass: 2737.00
• IUPAC Name: 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
• SMILES: Cc1cc(C)cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)c1.O=C(CN1CCOCC1)N1CCC(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.O=c1ccc2cnc3ccc(-c4ccc(O)cc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1
• InChI: InChI=1S/C39H34F3N5O3.C31H27F3N4O.C30H22F3N5O.C29H23F3N4O2.C26H21F3N6O/c40-39(41,42)33-21-30(7-8-31(33)25-11-13-46(14-12-25)37(49)24-45-15-17-50-18-16-45)47-36(48)10-6-28-22-44-35-9-5-26(20-32(35)38(28)47)29-19-27-3-1-2-4-34(27)43-23-29;1-19-13-20(2)15-23(14-19)21-3-6-27-25(16-21)30-22(18-36-27)4-8-29(39)38(30)24-5-7-28(26(17-24)31(32,33)34)37-11-9-35-10-12-37;1-34-22-6-2-19(3-7-22)20-4-9-26-24(16-20)29-21(18-36-26)5-11-28(39)38(29)23-8-10-27(25(17-23)30(31,32)33)37-14-12-35-13-15-37;30-29(31,32)24-16-21(5-9-26(24)35-13-11-33-12-14-35)36-27(38)10-4-20-17-34-25-8-3-19(15-23(25)28(20)36)18-1-6-22(37)7-2-18;27-26(28,29)21-12-19(3-5-23(21)34-9-7-30-8-10-34)35-24(36)6-2-17-13-31-22-4-1-16(11-20(22)25(17)35)18-14-32-33-15-18/h1-10,19-23,25H,11-18,24H2;3-8,13-18,35H,9-12H2,1-2H3;2-11,16-18,35H,12-15H2;1-10,15-17,33,37H,11-14H2;1-6,11-15,30H,7-10H2,(H,32,33)
• InChIKey: BXNXPGUSQSDFRH-UHFFFAOYSA-N
• XLogP: 28.94
• TPSA: 334.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2738.85
LogP ≤ 5	28.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 157493479) is 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is Cc1cc(C)cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)c1.O=C(CN1CCOCC1)N1CCC(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.O=c1ccc2cnc3ccc(-c4ccc(O)cc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1.

What is the InChIKey of 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

The InChIKey is BXNXPGUSQSDFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F3N5O3.C31H27F3N4O.C30H22F3N5O.C29H23F3N4O2.C26H21F3N6O/c40-39(41,42)33-21-30(7-8-31(33)25-11-13-46(14-12-25)37(49)24-45-15-17-50-18-16-45)47-36(48)10-6-28-22-44-35-9-5-26(20-32(35)38(28)47)29-19-27-3-1-2-4-34(27)43-23-29;1-19-13-20(2)15-23(14-19)21-3-6-27-25(16-21)30-22(18-36-27)4-8-29(39)38(30)24-5-7-28(26(17-24)31(32,33)34)37-11-9-35-10-12-37;1-34-22-6-2-19(3-7-22)20-4-9-26-24(16-20)29-21(18-36-26)5-11-28(39)38(29)23-8-10-27(25(17-23)30(31,32)33)37-14-12-35-13-15-37;30-29(31,32)24-16-21(5-9-26(24)35-13-11-33-12-14-35)36-27(38)10-4-20-17-34-25-8-3-19(15-23(25)28(20)36)18-1-6-22(37)7-2-18;27-26(28,29)21-12-19(3-5-23(21)34-9-7-30-8-10-34)35-24(36)6-2-17-13-31-22-4-1-16(11-20(22)25(17)35)18-14-32-33-15-18/h1-10,19-23,25H,11-18,24H2;3-8,13-18,35H,9-12H2,1-2H3;2-11,16-18,35H,12-15H2;1-10,15-17,33,37H,11-14H2;1-6,11-15,30H,7-10H2,(H,32,33).

What are the key properties of 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 2738.85 g/mol, XLogP of 28.94, 17 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 157493479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).