2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one

C18H23N3O2 — CID 99481238

IUPAC2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCC[C@@H]1CCCN(C(=O)Cn2ncc3ccccc3c2=O)CC1
InChIInChI=1S/C18H23N3O2/c1-2-14-6-5-10-20(11-9-14)17(22)13-21-18(23)16-8-4-3-7-15(16)12-19-21/h3-4,7-8,12,14H,2,5-6,9-11,13H2,1H3/t14-/m1/s1
InChIKeyLTXPCVWBIILJLN-CQSZACIVSA-N
MW313.40 g/mol
LogP2.44
Rot. Bonds3

About 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 99481238) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID99481238
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCC[C@@H]1CCCN(C(=O)Cn2ncc3ccccc3c2=O)CC1
InChIInChI=1S/C18H23N3O2/c1-2-14-6-5-10-20(11-9-14)17(22)13-21-18(23)16-8-4-3-7-15(16)12-19-21/h3-4,7-8,12,14H,2,5-6,9-11,13H2,1H3/t14-/m1/s1
InChIKeyLTXPCVWBIILJLN-CQSZACIVSA-N
XLogP2.44
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
CID 16674895
2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one
CID 95722112
2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one
CID 95394967
2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]phthalazin-1-one
CID 37301489
2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 124952695
1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168317
2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 35706085
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 129457524
2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 51492726
2-[2-[(3R)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 129454761
2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 110214944

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one (CID 99481238) is 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one is CC[C@@H]1CCCN(C(=O)Cn2ncc3ccccc3c2=O)CC1.
What is the InChIKey of 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is LTXPCVWBIILJLN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-14-6-5-10-20(11-9-14)17(22)13-21-18(23)16-8-4-3-7-15(16)12-19-21/h3-4,7-8,12,14H,2,5-6,9-11,13H2,1H3/t14-/m1/s1.
What are the key properties of 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one?
2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 99481238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).