4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one

C17H21N3O2S — CID 166203105

IUPAC4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
SMILESCCSC1CCCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C17H21N3O2S/c1-2-23-12-7-5-6-10-20(11-12)17(22)15-13-8-3-4-9-14(13)16(21)19-18-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,19,21)
InChIKeyISODOMDIRGZIBT-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.67
Rot. Bonds3

About 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one

4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one (PubChem CID 166203105) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
PubChem CID166203105
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
SMILESCCSC1CCCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C17H21N3O2S/c1-2-23-12-7-5-6-10-20(11-12)17(22)15-13-8-3-4-9-14(13)16(21)19-18-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,19,21)
InChIKeyISODOMDIRGZIBT-UHFFFAOYSA-N
XLogP2.67
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one
CID 99807086
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide
CID 166247377
4-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 124994289
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
CID 77098456
4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 16674823
N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 38417984
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
N-(5-methyl-2-pyridinyl)-1-(4-oxo-3H-phthalazine-1-carbonyl)piperidine-3-carboxamide
CID 154834464
4-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 124991722
8-methyl-2-(4-oxo-3H-phthalazine-1-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50974829

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one (CID 166203105) is 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one is CCSC1CCCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one?
The InChIKey is ISODOMDIRGZIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-23-12-7-5-6-10-20(11-12)17(22)15-13-8-3-4-9-14(13)16(21)19-18-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,19,21).
What are the key properties of 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one?
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one has a molecular weight of 331.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one is sourced from PubChem (CID 166203105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).