4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

C30H22FN5O2 — CID 25098488

IUPAC4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(F)c(C)c5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H22FN5O2/c1-18-15-19(7-12-25(18)31)28-23-5-3-4-6-24(23)30(36-35-28)34-20-8-10-21(11-9-20)38-27-13-14-32-26-16-22(37-2)17-33-29(26)27/h3-17H,1-2H3,(H,34,36)
InChIKeyZOTHESVSYYZXAA-UHFFFAOYSA-N
MW503.54 g/mol
LogP7.23
Rot. Bonds6

About 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (PubChem CID 25098488) has the molecular formula C30H22FN5O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
PubChem CID25098488
Molecular FormulaC30H22FN5O2
Molecular Weight503.54 g/mol
Exact Mass503.18
IUPAC Name4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(F)c(C)c5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H22FN5O2/c1-18-15-19(7-12-25(18)31)28-23-5-3-4-6-24(23)30(36-35-28)34-20-8-10-21(11-9-20)38-27-13-14-32-26-16-22(37-2)17-33-29(26)27/h3-17H,1-2H3,(H,34,36)
InChIKeyZOTHESVSYYZXAA-UHFFFAOYSA-N
XLogP7.23
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (CID 25098488) is 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is COc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(F)c(C)c5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The InChIKey is ZOTHESVSYYZXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O2/c1-18-15-19(7-12-25(18)31)28-23-5-3-4-6-24(23)30(36-35-28)34-20-8-10-21(11-9-20)38-27-13-14-32-26-16-22(37-2)17-33-29(26)27/h3-17H,1-2H3,(H,34,36).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine has a molecular weight of 503.54 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 25098488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).