2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one

C24H27N3O2S — CID 99807086

IUPAC2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one
SMILESCCS[C@@H]1CCCCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1
InChIInChI=1S/C24H27N3O2S/c1-2-30-19-12-8-9-15-26(17-19)24(29)22-20-13-6-7-14-21(20)23(28)27(25-22)16-18-10-4-3-5-11-18/h3-7,10-11,13-14,19H,2,8-9,12,15-17H2,1H3/t19-/m1/s1
InChIKeyBGGKYYKFPYPLDZ-LJQANCHMSA-N
MW421.57 g/mol
LogP4.19
Rot. Bonds5

About 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one

2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one (PubChem CID 99807086) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one
PubChem CID99807086
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one
SMILESCCS[C@@H]1CCCCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1
InChIInChI=1S/C24H27N3O2S/c1-2-30-19-12-8-9-15-26(17-19)24(29)22-20-13-6-7-14-21(20)23(28)27(25-22)16-18-10-4-3-5-11-18/h3-7,10-11,13-14,19H,2,8-9,12,15-17H2,1H3/t19-/m1/s1
InChIKeyBGGKYYKFPYPLDZ-LJQANCHMSA-N
XLogP4.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-4-[3-(methylamino)piperidine-1-carbonyl]phthalazin-1-one
CID 119491082
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
2-benzyl-4-[(2R)-2-methylmorpholine-4-carbonyl]phthalazin-1-one
CID 41247250
2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
CID 78769150
(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid
CID 125151520
1-(3-benzyl-4-oxophthalazine-1-carbonyl)-N-cyclopropylpiperidine-4-carboxamide
CID 55903511
4-[(3R)-3-methylpiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 2108113
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one
CID 120809545
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 26009162

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one (CID 99807086) is 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one is CCS[C@@H]1CCCCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1.
What is the InChIKey of 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one?
The InChIKey is BGGKYYKFPYPLDZ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-2-30-19-12-8-9-15-26(17-19)24(29)22-20-13-6-7-14-21(20)23(28)27(25-22)16-18-10-4-3-5-11-18/h3-7,10-11,13-14,19H,2,8-9,12,15-17H2,1H3/t19-/m1/s1.
What are the key properties of 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one?
2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one has a molecular weight of 421.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 99807086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).