5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

C70H55F11N14O4 — CID 167566663

IUPAC5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESC.Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(C)c2C1=O.Cc1cc(N2CCn3ncc(C)c3C2=O)c(F)cc1-c1ncc2cc(C(F)(F)F)ccc2n1.Cc1ccn2c1C(=O)N(c1ccc(-c3ncc4cc(C(F)(F)F)ccc4n3)cc1F)CC2
InChIInChI=1S/C23H17F4N5O.C23H16F4N4O.C23H18F3N5O2.CH4/c1-12-7-19(31-5-6-32-20(22(31)33)13(2)10-29-32)17(24)9-16(12)21-28-11-14-8-15(23(25,26)27)3-4-18(14)30-21;1-13-6-7-30-8-9-31(22(32)20(13)30)19-5-2-14(11-17(19)24)21-28-12-15-10-16(23(25,26)27)3-4-18(15)29-21;1-13-9-14(21-27-11-15-10-16(23(24,25)26)4-5-17(15)29-21)3-6-18(13)31-7-8-33-19-12-28-30(2)20(19)22(31)32;/h3-4,7-11H,5-6H2,1-2H3;2-7,10-12H,8-9H2,1H3;3-6,9-12H,7-8H2,1-2H3;1H4
InChIKeyFJKDECWSAOTXEO-UHFFFAOYSA-N
MW1365.28 g/mol
LogP15.19
Rot. Bonds6

About 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 167566663) has the molecular formula C70H55F11N14O4 and a molecular weight of 1365.28 g/mol. Its IUPAC name is 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID167566663
Molecular FormulaC70H55F11N14O4
Molecular Weight1365.28 g/mol
Exact Mass1364.44
IUPAC Name5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESC.Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(C)c2C1=O.Cc1cc(N2CCn3ncc(C)c3C2=O)c(F)cc1-c1ncc2cc(C(F)(F)F)ccc2n1.Cc1ccn2c1C(=O)N(c1ccc(-c3ncc4cc(C(F)(F)F)ccc4n3)cc1F)CC2
InChIInChI=1S/C23H17F4N5O.C23H16F4N4O.C23H18F3N5O2.CH4/c1-12-7-19(31-5-6-32-20(22(31)33)13(2)10-29-32)17(24)9-16(12)21-28-11-14-8-15(23(25,26)27)3-4-18(14)30-21;1-13-6-7-30-8-9-31(22(32)20(13)30)19-5-2-14(11-17(19)24)21-28-12-15-10-16(23(25,26)27)3-4-18(15)29-21;1-13-9-14(21-27-11-15-10-16(23(24,25)26)4-5-17(15)29-21)3-6-18(13)31-7-8-33-19-12-28-30(2)20(19)22(31)32;/h3-4,7-11H,5-6H2,1-2H3;2-7,10-12H,8-9H2,1H3;3-6,9-12H,7-8H2,1-2H3;1H4
InChIKeyFJKDECWSAOTXEO-UHFFFAOYSA-N
XLogP15.19
TPSA188.07 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.28
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one with MolForge

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Related Compounds

1-[2-(Dimethylamino)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
CID 139392206
3-[(Dimethylamino)methyl]-1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
CID 139392224
7-[2-Methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2-morpholin-4-ylethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
CID 139392360
1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
CID 139392468
1-Methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
CID 139396848
7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(2H-tetrazol-5-ylmethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
CID 139408378
1-[2-(4-Methylpiperidin-1-yl)ethyl]-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
CID 149386614
7-[2-Methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-propyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
CID 159290133
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3-(4-methylpiperazin-1-yl)benzamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-imidazol-1-ylbenzamide
CID 167579498

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 167566663) is 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is C.Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(C)c2C1=O.Cc1cc(N2CCn3ncc(C)c3C2=O)c(F)cc1-c1ncc2cc(C(F)(F)F)ccc2n1.Cc1ccn2c1C(=O)N(c1ccc(-c3ncc4cc(C(F)(F)F)ccc4n3)cc1F)CC2.
What is the InChIKey of 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is FJKDECWSAOTXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O.C23H16F4N4O.C23H18F3N5O2.CH4/c1-12-7-19(31-5-6-32-20(22(31)33)13(2)10-29-32)17(24)9-16(12)21-28-11-14-8-15(23(25,26)27)3-4-18(14)30-21;1-13-6-7-30-8-9-31(22(32)20(13)30)19-5-2-14(11-17(19)24)21-28-12-15-10-16(23(25,26)27)3-4-18(15)29-21;1-13-9-14(21-27-11-15-10-16(23(24,25)26)4-5-17(15)29-21)3-6-18(13)31-7-8-33-19-12-28-30(2)20(19)22(31)32;/h3-4,7-11H,5-6H2,1-2H3;2-7,10-12H,8-9H2,1H3;3-6,9-12H,7-8H2,1-2H3;1H4.
What are the key properties of 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 1365.28 g/mol, XLogP of 15.19, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-3-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-[2-fluoro-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 167566663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).