4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

C30H22FN5O3 — CID 90114333

IUPAC4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5cc(F)ccc5OC)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H22FN5O3/c1-37-21-16-25-29(33-17-21)27(13-14-32-25)39-20-10-8-19(9-11-20)34-30-23-6-4-3-5-22(23)28(35-36-30)24-15-18(31)7-12-26(24)38-2/h3-17H,1-2H3,(H,34,36)
InChIKeyYNQAKQOXJIBOIM-UHFFFAOYSA-N
MW519.54 g/mol
LogP6.93
Rot. Bonds7

About 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (PubChem CID 90114333) has the molecular formula C30H22FN5O3 and a molecular weight of 519.54 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
PubChem CID90114333
Molecular FormulaC30H22FN5O3
Molecular Weight519.54 g/mol
Exact Mass519.17
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
SMILESCOc1cnc2c(Oc3ccc(Nc4nnc(-c5cc(F)ccc5OC)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H22FN5O3/c1-37-21-16-25-29(33-17-21)27(13-14-32-25)39-20-10-8-19(9-11-20)34-30-23-6-4-3-5-22(23)28(35-36-30)24-15-18(31)7-12-26(24)38-2/h3-17H,1-2H3,(H,34,36)
InChIKeyYNQAKQOXJIBOIM-UHFFFAOYSA-N
XLogP6.93
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (CID 90114333) is 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is COc1cnc2c(Oc3ccc(Nc4nnc(-c5cc(F)ccc5OC)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
The InChIKey is YNQAKQOXJIBOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O3/c1-37-21-16-25-29(33-17-21)27(13-14-32-25)39-20-10-8-19(9-11-20)34-30-23-6-4-3-5-22(23)28(35-36-30)24-15-18(31)7-12-26(24)38-2/h3-17H,1-2H3,(H,34,36).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?
4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine has a molecular weight of 519.54 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 90114333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).