9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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

C123H98F12N22O6 — CID 157369299

IUPAC9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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
SMILESCc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)nn1.O=C(CN1CCOCC1)N1CC=C(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.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
InChIInChI=1S/C39H32F3N5O3.C30H22F3N5O.C28H23F3N6O.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;1-34-22-6-2-19(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;1-17-2-6-23(35-34-17)18-3-7-24-21(14-18)27-19(16-33-24)4-9-26(38)37(27)20-5-8-25(22(15-20)28(29,30)31)36-12-10-32-11-13-36;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/h1-11,19-23H,12-18,24H2;2-11,16-18,35H,12-15H2;2-9,14-16,32H,10-13H2,1H3;1-6,11-15,30H,7-10H2,(H,32,33)
InChIKeyBJOHFDJFWOGAGL-UHFFFAOYSA-N
MW2208.26 g/mol
LogP22.00
Rot. Bonds14

About 9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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 157369299) has the molecular formula C123H98F12N22O6 and a molecular weight of 2208.26 g/mol. Its IUPAC name is 9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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 Name9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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 CID157369299
Molecular FormulaC123H98F12N22O6
Molecular Weight2208.26 g/mol
Exact Mass2206.78
IUPAC Name9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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
SMILESCc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)nn1.O=C(CN1CCOCC1)N1CC=C(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.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
InChIInChI=1S/C39H32F3N5O3.C30H22F3N5O.C28H23F3N6O.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;1-34-22-6-2-19(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;1-17-2-6-23(35-34-17)18-3-7-24-21(14-18)27-19(16-33-24)4-9-26(38)37(27)20-5-8-25(22(15-20)28(29,30)31)36-12-10-32-11-13-36;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/h1-11,19-23H,12-18,24H2;2-11,16-18,35H,12-15H2;2-9,14-16,32H,10-13H2,1H3;1-6,11-15,30H,7-10H2,(H,32,33)
InChIKeyBJOHFDJFWOGAGL-UHFFFAOYSA-N
XLogP22.00
TPSA289.86 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002208.26
LogP ≤ 522.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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'}

Analyze 9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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 with MolForge

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Related Compounds

N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
CID 156597596
1-[4-[4-(2-Morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 46190726
1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 46190795
N-(1-methylpiperidin-4-yl)-1-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 58524942
9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525050
1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 58525124
1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 58525157
9-(1H-indazol-5-yl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 69923903
1-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 69925006
1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 90757538
1-[4-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 90959457
7-[[2-fluoro-5-[9-(3-methyl-2H-indazol-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]methyl]-1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 90995543

Frequently Asked Questions

What is the IUPAC name of 9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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 157369299) is 9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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 Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)nn1.O=C(CN1CCOCC1)N1CC=C(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.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-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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 BJOHFDJFWOGAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F3N5O3.C30H22F3N5O.C28H23F3N6O.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;1-34-22-6-2-19(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;1-17-2-6-23(35-34-17)18-3-7-24-21(14-18)27-19(16-33-24)4-9-26(38)37(27)20-5-8-25(22(15-20)28(29,30)31)36-12-10-32-11-13-36;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/h1-11,19-23H,12-18,24H2;2-11,16-18,35H,12-15H2;2-9,14-16,32H,10-13H2,1H3;1-6,11-15,30H,7-10H2,(H,32,33).
What are the key properties of 9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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 2208.26 g/mol, XLogP of 22.00, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-isocyanophenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-methylpyridazin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[1-(2-morpholin-4-ylacetyl)-3,6-dihydro-2H-pyridin-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 157369299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).