7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C24H28F3N5 — CID 156527270

IUPAC7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CCCN(C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H28F3N5/c1-16-20(6-4-7-22(16)24(25,26)27)17(2)29-23-21-14-19(9-8-18(21)15-28-30-23)32-11-5-10-31(3)12-13-32/h4,6-9,14-15,17H,5,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyAAHYDHMEWJYNQE-QGZVFWFLSA-N
MW443.52 g/mol
LogP5.27
Rot. Bonds4

About 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156527270) has the molecular formula C24H28F3N5 and a molecular weight of 443.52 g/mol. Its IUPAC name is 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156527270
Molecular FormulaC24H28F3N5
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CCCN(C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H28F3N5/c1-16-20(6-4-7-22(16)24(25,26)27)17(2)29-23-21-14-19(9-8-18(21)15-28-30-23)32-11-5-10-31(3)12-13-32/h4,6-9,14-15,17H,5,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyAAHYDHMEWJYNQE-QGZVFWFLSA-N
XLogP5.27
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156527270) is 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c([C@@H](C)Nc2nncc3ccc(N4CCCN(C)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is AAHYDHMEWJYNQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28F3N5/c1-16-20(6-4-7-22(16)24(25,26)27)17(2)29-23-21-14-19(9-8-18(21)15-28-30-23)32-11-5-10-31(3)12-13-32/h4,6-9,14-15,17H,5,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 443.52 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-1,4-diazepan-1-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156527270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).