7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one

C18H16FN3O2 — CID 167085423

IUPAC7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2CCOCC2)c2ccc(-c3ccc(F)cn3)cc12
InChIInChI=1S/C18H16FN3O2/c19-13-2-4-16(20-10-13)12-1-3-14-15(9-12)18(23)22-21-17(14)11-5-7-24-8-6-11/h1-4,9-11H,5-8H2,(H,22,23)
InChIKeyFWWMOMONTGMOJC-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.02
Rot. Bonds2

About 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one

7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one (PubChem CID 167085423) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one
PubChem CID167085423
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2CCOCC2)c2ccc(-c3ccc(F)cn3)cc12
InChIInChI=1S/C18H16FN3O2/c19-13-2-4-16(20-10-13)12-1-3-14-15(9-12)18(23)22-21-17(14)11-5-7-24-8-6-11/h1-4,9-11H,5-8H2,(H,22,23)
InChIKeyFWWMOMONTGMOJC-UHFFFAOYSA-N
XLogP3.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Pyridinylmethyl)-1(2H)-phthalazinone
CID 872966
4-(aminomethyl)-6-pyridin-3-yl-2H-phthalazin-1-one
CID 156151249
4-(aminomethyl)-6-(6-methyl-3-pyridinyl)-2H-phthalazin-1-one
CID 156151785
6-methyl-N'-[(1Z)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]nicotinohydrazide
CID 46495926
4-(aminomethyl)-6-pyridin-2-yl-2H-phthalazin-1-one
CID 156151839
Ethyl 2-(4-oxo-3-(2-(pyridin-2-yl)ethyl)-3,4-dihydrophthalazin-1-yl)acetate
CID 657487
ethyl (3E)-4-phenyl-3-(pyridine-4-carbonylhydrazono)butanoate
CID 44246137
6-fluoro-4-pyridin-3-yl-2H-phthalazin-1-one
CID 10060229
1-Hydroxy-4-(2-pyridyl)phthalazine
CID 10376295
4-pyridin-3-yl-6-(trifluoromethyl)-2H-phthalazin-1-one
CID 10266262
5,8-Difluoro-4-(2-pyridyl)-1-phthalazinol
CID 18399546
2-amino-5,8-difluoro-4-(2-pyridyl)-(2H)-1-phthalazinone
CID 21262524

Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one?
The IUPAC name of 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one (CID 167085423) is 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one.
What is the SMILES notation for 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one?
The canonical SMILES for 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one is O=c1[nH]nc(C2CCOCC2)c2ccc(-c3ccc(F)cn3)cc12.
What is the InChIKey of 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one?
The InChIKey is FWWMOMONTGMOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c19-13-2-4-16(20-10-13)12-1-3-14-15(9-12)18(23)22-21-17(14)11-5-7-24-8-6-11/h1-4,9-11H,5-8H2,(H,22,23).
What are the key properties of 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one?
7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one has a molecular weight of 325.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-2H-phthalazin-1-one is sourced from PubChem (CID 167085423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).