[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

C22H21ClN2O5 — CID 42927981

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H21ClN2O5/c1-14(21(27)24-11-4-6-15-5-2-3-7-17(15)24)29-20(26)10-12-25-18-9-8-16(23)13-19(18)30-22(25)28/h2-3,5,7-9,13-14H,4,6,10-12H2,1H3
InChIKeyINEAKKJVABQGSU-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.55
Rot. Bonds5

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 42927981) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID42927981
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H21ClN2O5/c1-14(21(27)24-11-4-6-15-5-2-3-7-17(15)24)29-20(26)10-12-25-18-9-8-16(23)13-19(18)30-22(25)28/h2-3,5,7-9,13-14H,4,6,10-12H2,1H3
InChIKeyINEAKKJVABQGSU-UHFFFAOYSA-N
XLogP3.55
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate 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-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727408
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 51968196
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396885
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 2426464
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734594
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 42972023
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 30471955
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 4288026
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 42927981) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is CC(OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is INEAKKJVABQGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-14(21(27)24-11-4-6-15-5-2-3-7-17(15)24)29-20(26)10-12-25-18-9-8-16(23)13-19(18)30-22(25)28/h2-3,5,7-9,13-14H,4,6,10-12H2,1H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 428.87 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 42927981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).