7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine

C23H28FN5 — CID 159136648

IUPAC7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCNC[C@@H](F)C4)cc23)c1
InChIInChI=1S/C23H28FN5/c1-15-5-4-6-18(11-15)16(2)26-23-22-12-20(7-8-21(22)17(3)27-28-23)29-10-9-25-13-19(24)14-29/h4-8,11-12,16,19,25H,9-10,13-14H2,1-3H3,(H,26,28)/t16-,19-/m1/s1
InChIKeySCYRAEYKZCOTQS-VQIMIIECSA-N
MW393.51 g/mol
LogP4.17
Rot. Bonds4

About 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine

7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine (PubChem CID 159136648) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine
PubChem CID159136648
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCNC[C@@H](F)C4)cc23)c1
InChIInChI=1S/C23H28FN5/c1-15-5-4-6-18(11-15)16(2)26-23-22-12-20(7-8-21(22)17(3)27-28-23)29-10-9-25-13-19(24)14-29/h4-8,11-12,16,19,25H,9-10,13-14H2,1-3H3,(H,26,28)/t16-,19-/m1/s1
InChIKeySCYRAEYKZCOTQS-VQIMIIECSA-N
XLogP4.17
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
CID 168845618
(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526776
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
CID 156527282
N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
CID 158500530
(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526771
7-[(3R)-3,4-dimethylpiperazin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 174088556
(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112665
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
CID 158695860
3-[(1R)-1-[[7-[3-(dimethylamino)azetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile;hydrochloride
CID 168845629
(1S)-N'-[7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526596
N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-3-(4-methoxypiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170112257
7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686

Frequently Asked Questions

What is the IUPAC name of 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine?
The IUPAC name of 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine (CID 159136648) is 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine.
What is the SMILES notation for 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine?
The canonical SMILES for 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine is Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCNC[C@@H](F)C4)cc23)c1.
What is the InChIKey of 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine?
The InChIKey is SCYRAEYKZCOTQS-VQIMIIECSA-N. The full InChI is InChI=1S/C23H28FN5/c1-15-5-4-6-18(11-15)16(2)26-23-22-12-20(7-8-21(22)17(3)27-28-23)29-10-9-25-13-19(24)14-29/h4-8,11-12,16,19,25H,9-10,13-14H2,1-3H3,(H,26,28)/t16-,19-/m1/s1.
What are the key properties of 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine?
7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine has a molecular weight of 393.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine is sourced from PubChem (CID 159136648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).