[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate

C25H27N3O4 — CID 26009162

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C(=O)N1CCCCCC1
InChIInChI=1S/C25H27N3O4/c1-18(23(29)27-15-9-2-3-10-16-27)32-25(31)22-20-13-7-8-14-21(20)24(30)28(26-22)17-19-11-5-4-6-12-19/h4-8,11-14,18H,2-3,9-10,15-17H2,1H3/t18-/m0/s1
InChIKeyHPSYLCVOABMXTM-SFHVURJKSA-N
MW433.51 g/mol
LogP3.39
Rot. Bonds5

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 26009162) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID26009162
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C(=O)N1CCCCCC1
InChIInChI=1S/C25H27N3O4/c1-18(23(29)27-15-9-2-3-10-16-27)32-25(31)22-20-13-7-8-14-21(20)24(30)28(26-22)17-19-11-5-4-6-12-19/h4-8,11-14,18H,2-3,9-10,15-17H2,1H3/t18-/m0/s1
InChIKeyHPSYLCVOABMXTM-SFHVURJKSA-N
XLogP3.39
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184728
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7276880
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502494
2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
CID 78769150
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18079053
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
2-benzyl-4-[3-(methylamino)piperidine-1-carbonyl]phthalazin-1-one
CID 119491082
(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55331857
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986662

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate (CID 26009162) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate is C[C@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C(=O)N1CCCCCC1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is HPSYLCVOABMXTM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-18(23(29)27-15-9-2-3-10-16-27)32-25(31)22-20-13-7-8-14-21(20)24(30)28(26-22)17-19-11-5-4-6-12-19/h4-8,11-14,18H,2-3,9-10,15-17H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 26009162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).