4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C23H23FN4O3 — CID 25132610

IUPAC4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H23FN4O3/c1-15(29)27-9-4-10-28(12-11-27)23(31)19-13-16(7-8-20(19)24)14-21-17-5-2-3-6-18(17)22(30)26-25-21/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,26,30)
InChIKeyKIUVKKUPUFKEGB-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.35
Rot. Bonds3

About 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25132610) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID25132610
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H23FN4O3/c1-15(29)27-9-4-10-28(12-11-27)23(31)19-13-16(7-8-20(19)24)14-21-17-5-2-3-6-18(17)22(30)26-25-21/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,26,30)
InChIKeyKIUVKKUPUFKEGB-UHFFFAOYSA-N
XLogP2.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 25132610) is 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is KIUVKKUPUFKEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-15(29)27-9-4-10-28(12-11-27)23(31)19-13-16(7-8-20(19)24)14-21-17-5-2-3-6-18(17)22(30)26-25-21/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,26,30).
What are the key properties of 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 422.46 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25132610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).