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

C21H21FN4O2 — CID 11291932

IUPAC4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1
InChIInChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
InChIKeyHGEPGGJUGUMFHT-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.09
Rot. Bonds3

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

4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 11291932) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID11291932
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1
InChIInChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
InChIKeyHGEPGGJUGUMFHT-UHFFFAOYSA-N
XLogP2.09
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 11291932) is 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1.
What is the InChIKey of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is HGEPGGJUGUMFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27).
What are the key properties of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 380.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 11291932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).