2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one

C27H23FN4O3 — CID 69162031

IUPAC2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(NCCCO)ccc3F)c(=O)c3ccccc23)c1
InChIInChI=1S/C27H23FN4O3/c1-17-11-18(25-15-29-16-35-25)13-19(12-17)26-21-5-2-3-6-22(21)27(34)32(31-26)24-14-20(7-8-23(24)28)30-9-4-10-33/h2-3,5-8,11-16,30,33H,4,9-10H2,1H3
InChIKeyNNWFJTHHRUUCOV-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.95
Rot. Bonds7

About 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one

2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one (PubChem CID 69162031) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
PubChem CID69162031
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(NCCCO)ccc3F)c(=O)c3ccccc23)c1
InChIInChI=1S/C27H23FN4O3/c1-17-11-18(25-15-29-16-35-25)13-19(12-17)26-21-5-2-3-6-22(21)27(34)32(31-26)24-14-20(7-8-23(24)28)30-9-4-10-33/h2-3,5-8,11-16,30,33H,4,9-10H2,1H3
InChIKeyNNWFJTHHRUUCOV-UHFFFAOYSA-N
XLogP4.95
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
The IUPAC name of 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one (CID 69162031) is 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(NCCCO)ccc3F)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
The InChIKey is NNWFJTHHRUUCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-17-11-18(25-15-29-16-35-25)13-19(12-17)26-21-5-2-3-6-22(21)27(34)32(31-26)24-14-20(7-8-23(24)28)30-9-4-10-33/h2-3,5-8,11-16,30,33H,4,9-10H2,1H3.
What are the key properties of 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one has a molecular weight of 470.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one is sourced from PubChem (CID 69162031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).