N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine

C29H18F2N4O — CID 67316188

IUPACN-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine
SMILESFc1cc(F)c2c(Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C29H18F2N4O/c30-19-16-24(31)27-25(17-19)32-15-14-26(27)36-21-12-10-20(11-13-21)33-29-23-9-5-4-8-22(23)28(34-35-29)18-6-2-1-3-7-18/h1-17H,(H,33,35)
InChIKeyPCCRTUJZKVJDSL-UHFFFAOYSA-N
MW476.49 g/mol
LogP7.66
Rot. Bonds5

About N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine

N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine (PubChem CID 67316188) has the molecular formula C29H18F2N4O and a molecular weight of 476.49 g/mol. Its IUPAC name is N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine
PubChem CID67316188
Molecular FormulaC29H18F2N4O
Molecular Weight476.49 g/mol
Exact Mass476.14
IUPAC NameN-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine
SMILESFc1cc(F)c2c(Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C29H18F2N4O/c30-19-16-24(31)27-25(17-19)32-15-14-26(27)36-21-12-10-20(11-13-21)33-29-23-9-5-4-8-22(23)28(34-35-29)18-6-2-1-3-7-18/h1-17H,(H,33,35)
InChIKeyPCCRTUJZKVJDSL-UHFFFAOYSA-N
XLogP7.66
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine (CID 67316188) is N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine is Fc1cc(F)c2c(Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine?
The InChIKey is PCCRTUJZKVJDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F2N4O/c30-19-16-24(31)27-25(17-19)32-15-14-26(27)36-21-12-10-20(11-13-21)33-29-23-9-5-4-8-22(23)28(34-35-29)18-6-2-1-3-7-18/h1-17H,(H,33,35).
What are the key properties of N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine?
N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine has a molecular weight of 476.49 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 67316188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).