16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene

C27H14F4N6 — CID 140935053

IUPAC16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
SMILESFc1ccc(-n2c3c4cc(-c5cnc6ccccc6c5)ccc4ncc3n3cnnc23)cc1C(F)(F)F
InChIInChI=1S/C27H14F4N6/c28-21-7-6-18(11-20(21)27(29,30)31)37-25-19-10-15(17-9-16-3-1-2-4-22(16)32-12-17)5-8-23(19)33-13-24(25)36-14-34-35-26(36)37/h1-14H
InChIKeyANCPFECDBZTRDX-UHFFFAOYSA-N
MW498.44 g/mol
LogP6.59
Rot. Bonds2

About 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene

16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene (PubChem CID 140935053) has the molecular formula C27H14F4N6 and a molecular weight of 498.44 g/mol. Its IUPAC name is 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene.

Molecular Properties

Compound Name16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
PubChem CID140935053
Molecular FormulaC27H14F4N6
Molecular Weight498.44 g/mol
Exact Mass498.12
IUPAC Name16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
SMILESFc1ccc(-n2c3c4cc(-c5cnc6ccccc6c5)ccc4ncc3n3cnnc23)cc1C(F)(F)F
InChIInChI=1S/C27H14F4N6/c28-21-7-6-18(11-20(21)27(29,30)31)37-25-19-10-15(17-9-16-3-1-2-4-22(16)32-12-17)5-8-23(19)33-13-24(25)36-14-34-35-26(36)37/h1-14H
InChIKeyANCPFECDBZTRDX-UHFFFAOYSA-N
XLogP6.59
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene with MolForge

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Related Compounds

2-methyl-2-[4-(4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
CID 140886703
N-[5-[16-[4-chloro-3-(trifluoromethyl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
CID 140935052
5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 140886669
2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
CID 140886720
1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-3-methoxyphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 157484987
9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 161471260
1-[4-(4-but-1-en-2-ylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3-methyl-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 123295892
1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 46191574
3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
CID 46191628
3-[4-ethyl-3-(trifluoromethyl)phenyl]quinoline
CID 70792067
4-methylbenzenesulfonic acid;3-methyl-1-naphthalen-2-yl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
CID 87185338
2-methyl-2-[4-[2-oxo-8-quinolin-3-yl-3-(trideuteriomethyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 25207809

Frequently Asked Questions

What is the IUPAC name of 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
The IUPAC name of 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene (CID 140935053) is 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene.
What is the SMILES notation for 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
The canonical SMILES for 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene is Fc1ccc(-n2c3c4cc(-c5cnc6ccccc6c5)ccc4ncc3n3cnnc23)cc1C(F)(F)F.
What is the InChIKey of 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
The InChIKey is ANCPFECDBZTRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F4N6/c28-21-7-6-18(11-20(21)27(29,30)31)37-25-19-10-15(17-9-16-3-1-2-4-22(16)32-12-17)5-8-23(19)33-13-24(25)36-14-34-35-26(36)37/h1-14H.
What are the key properties of 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene has a molecular weight of 498.44 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-fluoro-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene is sourced from PubChem (CID 140935053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).