2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

C43H38F3N3O — CID 174710854

IUPAC2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESFC(F)(F)c1cccc(CCNCc2ccc(Cc3cccc4ccc5c(c34)CCC3=C5C=CCC3)cc2)c1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C35H32F3N.C8H6N2O/c36-35(37,38)30-9-3-5-24(22-30)19-20-39-23-26-13-11-25(12-14-26)21-29-8-4-7-28-16-17-32-31-10-2-1-6-27(31)15-18-33(32)34(28)29;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-5,7-14,16-17,22,39H,1,6,15,18-21,23H2;1-5H,(H,10,11)
InChIKeyPXUMOZNAMUEJCG-UHFFFAOYSA-N
MW669.79 g/mol
LogP9.75
Rot. Bonds7

About 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 174710854) has the molecular formula C43H38F3N3O and a molecular weight of 669.79 g/mol. Its IUPAC name is 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID174710854
Molecular FormulaC43H38F3N3O
Molecular Weight669.79 g/mol
Exact Mass669.30
IUPAC Name2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESFC(F)(F)c1cccc(CCNCc2ccc(Cc3cccc4ccc5c(c34)CCC3=C5C=CCC3)cc2)c1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C35H32F3N.C8H6N2O/c36-35(37,38)30-9-3-5-24(22-30)19-20-39-23-26-13-11-25(12-14-26)21-29-8-4-7-28-16-17-32-31-10-2-1-6-27(31)15-18-33(32)34(28)29;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-5,7-14,16-17,22,39H,1,6,15,18-21,23H2;1-5H,(H,10,11)
InChIKeyPXUMOZNAMUEJCG-UHFFFAOYSA-N
XLogP9.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 174710854) is 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is FC(F)(F)c1cccc(CCNCc2ccc(Cc3cccc4ccc5c(c34)CCC3=C5C=CCC3)cc2)c1.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is PXUMOZNAMUEJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N.C8H6N2O/c36-35(37,38)30-9-3-5-24(22-30)19-20-39-23-26-13-11-25(12-14-26)21-29-8-4-7-28-16-17-32-31-10-2-1-6-27(31)15-18-33(32)34(28)29;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-5,7-14,16-17,22,39H,1,6,15,18-21,23H2;1-5H,(H,10,11).
What are the key properties of 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 669.79 g/mol, XLogP of 9.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 174710854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).