7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine

C49H60F2N8O — CID 162026662

IUPAC7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(C4CCNCC(F)(F)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOC[C@@H]4C)cc23)c1C
InChIInChI=1S/C25H30F2N4.C24H30N4O/c1-15-6-5-7-21(16(15)2)17(3)29-24-23-12-19(8-9-22(23)18(4)30-31-24)20-10-11-28-14-25(26,27)13-20;1-15-7-6-8-21(17(15)3)18(4)25-24-23-13-20(28-11-12-29-14-16(28)2)9-10-22(23)19(5)26-27-24/h5-9,12,17,20,28H,10-11,13-14H2,1-4H3,(H,29,31);6-10,13,16,18H,11-12,14H2,1-5H3,(H,25,27)/t17-,20?;16-,18+/m10/s1
InChIKeyYVLSXVFARJCKSX-HRCFRACISA-N
MW815.07 g/mol
LogP10.78
Rot. Bonds8

About 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine

7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine (PubChem CID 162026662) has the molecular formula C49H60F2N8O and a molecular weight of 815.07 g/mol. Its IUPAC name is 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine.

Molecular Properties

Compound Name7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine
PubChem CID162026662
Molecular FormulaC49H60F2N8O
Molecular Weight815.07 g/mol
Exact Mass814.49
IUPAC Name7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(C4CCNCC(F)(F)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOC[C@@H]4C)cc23)c1C
InChIInChI=1S/C25H30F2N4.C24H30N4O/c1-15-6-5-7-21(16(15)2)17(3)29-24-23-12-19(8-9-22(23)18(4)30-31-24)20-10-11-28-14-25(26,27)13-20;1-15-7-6-8-21(17(15)3)18(4)25-24-23-13-20(28-11-12-29-14-16(28)2)9-10-22(23)19(5)26-27-24/h5-9,12,17,20,28H,10-11,13-14H2,1-4H3,(H,29,31);6-10,13,16,18H,11-12,14H2,1-5H3,(H,25,27)/t17-,20?;16-,18+/m10/s1
InChIKeyYVLSXVFARJCKSX-HRCFRACISA-N
XLogP10.78
TPSA100.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 510.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine?
The IUPAC name of 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine (CID 162026662) is 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine.
What is the SMILES notation for 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine?
The canonical SMILES for 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine is Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(C4CCNCC(F)(F)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOC[C@@H]4C)cc23)c1C.
What is the InChIKey of 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine?
The InChIKey is YVLSXVFARJCKSX-HRCFRACISA-N. The full InChI is InChI=1S/C25H30F2N4.C24H30N4O/c1-15-6-5-7-21(16(15)2)17(3)29-24-23-12-19(8-9-22(23)18(4)30-31-24)20-10-11-28-14-25(26,27)13-20;1-15-7-6-8-21(17(15)3)18(4)25-24-23-13-20(28-11-12-29-14-16(28)2)9-10-22(23)19(5)26-27-24/h5-9,12,17,20,28H,10-11,13-14H2,1-4H3,(H,29,31);6-10,13,16,18H,11-12,14H2,1-5H3,(H,25,27)/t17-,20?;16-,18+/m10/s1.
What are the key properties of 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine?
7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine has a molecular weight of 815.07 g/mol, XLogP of 10.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,6-difluoroazepan-4-yl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-3-methylmorpholin-4-yl]phthalazin-1-amine is sourced from PubChem (CID 162026662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).