N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide

C25H29FN4O3 — CID 23449422

IUPACN-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide
SMILESCOC1CCCN(CCCCC(=O)Nc2cc(-c3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C25H29FN4O3/c1-33-18-7-6-14-30(16-18)13-5-4-10-23(31)27-22-15-17(11-12-21(22)26)24-19-8-2-3-9-20(19)25(32)29-28-24/h2-3,8-9,11-12,15,18H,4-7,10,13-14,16H2,1H3,(H,27,31)(H,29,32)
InChIKeyIKBAEDBYSDZVGD-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.95
Rot. Bonds8

About N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide

N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide (PubChem CID 23449422) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide
PubChem CID23449422
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC NameN-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide
SMILESCOC1CCCN(CCCCC(=O)Nc2cc(-c3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C25H29FN4O3/c1-33-18-7-6-14-30(16-18)13-5-4-10-23(31)27-22-15-17(11-12-21(22)26)24-19-8-2-3-9-20(19)25(32)29-28-24/h2-3,8-9,11-12,15,18H,4-7,10,13-14,16H2,1H3,(H,27,31)(H,29,32)
InChIKeyIKBAEDBYSDZVGD-UHFFFAOYSA-N
XLogP3.95
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide?
The IUPAC name of N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide (CID 23449422) is N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide.
What is the SMILES notation for N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide?
The canonical SMILES for N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide is COC1CCCN(CCCCC(=O)Nc2cc(-c3n[nH]c(=O)c4ccccc34)ccc2F)C1.
What is the InChIKey of N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide?
The InChIKey is IKBAEDBYSDZVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-33-18-7-6-14-30(16-18)13-5-4-10-23(31)27-22-15-17(11-12-21(22)26)24-19-8-2-3-9-20(19)25(32)29-28-24/h2-3,8-9,11-12,15,18H,4-7,10,13-14,16H2,1H3,(H,27,31)(H,29,32).
What are the key properties of N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide?
N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide has a molecular weight of 452.53 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(3-methoxypiperidin-1-yl)pentanamide is sourced from PubChem (CID 23449422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).