7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine

C161H192F7N29O9 — CID 157309551

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCOCC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)[C@@H]5CCOC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4C[C@H]5C[C@@H]4CO5)cc23)c1C(F)(F)F
InChIInChI=1S/C29H37N5O2.C28H32F3N5O.C28H35N5O2.C27H33N5O2.C25H30FN5O.C24H25F3N4O/c1-19-6-5-7-25(20(19)2)21(3)30-28-27-18-24(8-9-26(27)22(4)31-32-28)33-12-14-34(15-13-33)29(35)23-10-16-36-17-11-23;1-17-6-5-7-22(18(17)2)19(3)32-25-24-16-21(8-9-23(24)20(4)33-34-25)35-12-14-36(15-13-35)26(37)27(10-11-27)28(29,30)31;1-18-6-5-7-24(19(18)2)20(3)29-27-26-16-23(8-9-25(26)21(4)30-31-27)32-11-13-33(14-12-32)28(34)22-10-15-35-17-22;1-17-6-5-7-23(18(17)2)19(3)28-26-25-14-22(8-9-24(25)20(4)29-30-26)31-10-12-32(13-11-31)27(33)21-15-34-16-21;1-16-5-4-6-22(24(16)26)17(2)27-25-23-13-19(7-8-21(23)18(3)28-29-25)31-10-9-30-11-12-32-15-20(30)14-31;1-13-5-4-6-20(22(13)24(25,26)27)14(2)28-23-21-10-16(7-8-19(21)15(3)29-30-23)31-11-18-9-17(31)12-32-18/h5-9,18,21,23H,10-17H2,1-4H3,(H,30,32);5-9,16,19H,10-15H2,1-4H3,(H,32,34);5-9,16,20,22H,10-15,17H2,1-4H3,(H,29,31);5-9,14,19,21H,10-13,15-16H2,1-4H3,(H,28,30);4-8,13,17,20H,9-12,14-15H2,1-3H3,(H,27,29);4-8,10,14,17-18H,9,11-12H2,1-3H3,(H,28,30)/t21-;19-;20-,22-;19-;17-,20+;14-,17-,18-/m111111/s1
InChIKeyBCWMLOUZSTYUEQ-MLZUHXRESA-N
MW2810.49 g/mol
LogP28.45
Rot. Bonds28

About 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine

7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine (PubChem CID 157309551) has the molecular formula C161H192F7N29O9 and a molecular weight of 2810.49 g/mol. Its IUPAC name is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine.

Molecular Properties

Compound Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine
PubChem CID157309551
Molecular FormulaC161H192F7N29O9
Molecular Weight2810.49 g/mol
Exact Mass2808.53
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCOCC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)[C@@H]5CCOC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4C[C@H]5C[C@@H]4CO5)cc23)c1C(F)(F)F
InChIInChI=1S/C29H37N5O2.C28H32F3N5O.C28H35N5O2.C27H33N5O2.C25H30FN5O.C24H25F3N4O/c1-19-6-5-7-25(20(19)2)21(3)30-28-27-18-24(8-9-26(27)22(4)31-32-28)33-12-14-34(15-13-33)29(35)23-10-16-36-17-11-23;1-17-6-5-7-22(18(17)2)19(3)32-25-24-16-21(8-9-23(24)20(4)33-34-25)35-12-14-36(15-13-35)26(37)27(10-11-27)28(29,30)31;1-18-6-5-7-24(19(18)2)20(3)29-27-26-16-23(8-9-25(26)21(4)30-31-27)32-11-13-33(14-12-32)28(34)22-10-15-35-17-22;1-17-6-5-7-23(18(17)2)19(3)28-26-25-14-22(8-9-24(25)20(4)29-30-26)31-10-12-32(13-11-31)27(33)21-15-34-16-21;1-16-5-4-6-22(24(16)26)17(2)27-25-23-13-19(7-8-21(23)18(3)28-29-25)31-10-9-30-11-12-32-15-20(30)14-31;1-13-5-4-6-20(22(13)24(25,26)27)14(2)28-23-21-10-16(7-8-19(21)15(3)29-30-23)31-11-18-9-17(31)12-32-18/h5-9,18,21,23H,10-17H2,1-4H3,(H,30,32);5-9,16,19H,10-15H2,1-4H3,(H,32,34);5-9,16,20,22H,10-15,17H2,1-4H3,(H,29,31);5-9,14,19,21H,10-13,15-16H2,1-4H3,(H,28,30);4-8,13,17,20H,9-12,14-15H2,1-3H3,(H,27,29);4-8,10,14,17-18H,9,11-12H2,1-3H3,(H,28,30)/t21-;19-;20-,22-;19-;17-,20+;14-,17-,18-/m111111/s1
InChIKeyBCWMLOUZSTYUEQ-MLZUHXRESA-N
XLogP28.45
TPSA376.93 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds28
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002810.49
LogP ≤ 528.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine?
The IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine (CID 157309551) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine.
What is the SMILES notation for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine?
The canonical SMILES for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine is Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5(C(F)(F)F)CC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCOCC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)[C@@H]5CCOC5)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4C[C@H]5C[C@@H]4CO5)cc23)c1C(F)(F)F.
What is the InChIKey of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine?
The InChIKey is BCWMLOUZSTYUEQ-MLZUHXRESA-N. The full InChI is InChI=1S/C29H37N5O2.C28H32F3N5O.C28H35N5O2.C27H33N5O2.C25H30FN5O.C24H25F3N4O/c1-19-6-5-7-25(20(19)2)21(3)30-28-27-18-24(8-9-26(27)22(4)31-32-28)33-12-14-34(15-13-33)29(35)23-10-16-36-17-11-23;1-17-6-5-7-22(18(17)2)19(3)32-25-24-16-21(8-9-23(24)20(4)33-34-25)35-12-14-36(15-13-35)26(37)27(10-11-27)28(29,30)31;1-18-6-5-7-24(19(18)2)20(3)29-27-26-16-23(8-9-25(26)21(4)30-31-27)32-11-13-33(14-12-32)28(34)22-10-15-35-17-22;1-17-6-5-7-23(18(17)2)19(3)28-26-25-14-22(8-9-24(25)20(4)29-30-26)31-10-12-32(13-11-31)27(33)21-15-34-16-21;1-16-5-4-6-22(24(16)26)17(2)27-25-23-13-19(7-8-21(23)18(3)28-29-25)31-10-9-30-11-12-32-15-20(30)14-31;1-13-5-4-6-20(22(13)24(25,26)27)14(2)28-23-21-10-16(7-8-19(21)15(3)29-30-23)31-11-18-9-17(31)12-32-18/h5-9,18,21,23H,10-17H2,1-4H3,(H,30,32);5-9,16,19H,10-15H2,1-4H3,(H,32,34);5-9,16,20,22H,10-15,17H2,1-4H3,(H,29,31);5-9,14,19,21H,10-13,15-16H2,1-4H3,(H,28,30);4-8,13,17,20H,9-12,14-15H2,1-3H3,(H,27,29);4-8,10,14,17-18H,9,11-12H2,1-3H3,(H,28,30)/t21-;19-;20-,22-;19-;17-,20+;14-,17-,18-/m111111/s1.
What are the key properties of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine?
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine has a molecular weight of 2810.49 g/mol, XLogP of 28.45, 28 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylphthalazin-1-amine;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone;[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phthalazin-1-amine is sourced from PubChem (CID 157309551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).