[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C22H29N3O4 — CID 8946851

IUPAC[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)O[C@H](C)C(=O)N2CCCCCC2)c2ccccc2c1=O
InChIInChI=1S/C22H29N3O4/c1-15(2)14-25-21(27)18-11-7-6-10-17(18)19(23-25)22(28)29-16(3)20(26)24-12-8-4-5-9-13-24/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3/t16-/m1/s1
InChIKeyRVDWEELQUQLHQB-MRXNPFEDSA-N
MW399.49 g/mol
LogP3.00
Rot. Bonds5

About [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 8946851) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID8946851
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)O[C@H](C)C(=O)N2CCCCCC2)c2ccccc2c1=O
InChIInChI=1S/C22H29N3O4/c1-15(2)14-25-21(27)18-11-7-6-10-17(18)19(23-25)22(28)29-16(3)20(26)24-12-8-4-5-9-13-24/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3/t16-/m1/s1
InChIKeyRVDWEELQUQLHQB-MRXNPFEDSA-N
XLogP3.00
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 26009162
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184728
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502494
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946867
(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500531
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18079053
4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 119417936
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55494120
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946825
methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
CID 51153821
4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 55501102

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 8946851) is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)O[C@H](C)C(=O)N2CCCCCC2)c2ccccc2c1=O.
What is the InChIKey of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is RVDWEELQUQLHQB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15(2)14-25-21(27)18-11-7-6-10-17(18)19(23-25)22(28)29-16(3)20(26)24-12-8-4-5-9-13-24/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8946851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).