7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C26H29F3N4O — CID 156526661

IUPAC7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(OC4CC5CCC(C4)N5C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C26H29F3N4O/c1-15-22(5-4-6-24(15)26(27,28)29)16(2)31-25-23-13-20(10-7-17(23)14-30-32-25)34-21-11-18-8-9-19(12-21)33(18)3/h4-7,10,13-14,16,18-19,21H,8-9,11-12H2,1-3H3,(H,31,32)/t16-,18?,19?,21?/m1/s1
InChIKeyAOVRZHGFQUQOPY-WOLZCAMPSA-N
MW470.54 g/mol
LogP6.13
Rot. Bonds5

About 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156526661) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156526661
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Name7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(OC4CC5CCC(C4)N5C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C26H29F3N4O/c1-15-22(5-4-6-24(15)26(27,28)29)16(2)31-25-23-13-20(10-7-17(23)14-30-32-25)34-21-11-18-8-9-19(12-21)33(18)3/h4-7,10,13-14,16,18-19,21H,8-9,11-12H2,1-3H3,(H,31,32)/t16-,18?,19?,21?/m1/s1
InChIKeyAOVRZHGFQUQOPY-WOLZCAMPSA-N
XLogP6.13
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156526661) is 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c([C@@H](C)Nc2nncc3ccc(OC4CC5CCC(C4)N5C)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is AOVRZHGFQUQOPY-WOLZCAMPSA-N. The full InChI is InChI=1S/C26H29F3N4O/c1-15-22(5-4-6-24(15)26(27,28)29)16(2)31-25-23-13-20(10-7-17(23)14-30-32-25)34-21-11-18-8-9-19(12-21)33(18)3/h4-7,10,13-14,16,18-19,21H,8-9,11-12H2,1-3H3,(H,31,32)/t16-,18?,19?,21?/m1/s1.
What are the key properties of 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 470.54 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156526661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).