[3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H21ClN2O4 — CID 2975347

IUPAC[3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc(OC)c(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-26-18-11-19(27-2)16(22)9-15(18)17-10-20(28-23-17)21(25)24-8-7-13-5-3-4-6-14(13)12-24/h3-6,9,11,20H,7-8,10,12H2,1-2H3
InChIKeyHTOBPCNXQMZRBV-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.44
Rot. Bonds4

About [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2975347) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2975347
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc(OC)c(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-26-18-11-19(27-2)16(22)9-15(18)17-10-20(28-23-17)21(25)24-8-7-13-5-3-4-6-14(13)12-24/h3-6,9,11,20H,7-8,10,12H2,1-2H3
InChIKeyHTOBPCNXQMZRBV-UHFFFAOYSA-N
XLogP3.44
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7373904
N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669
[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638457
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
(4-benzhydrylpiperazin-1-yl)-[3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 46257572
[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 20869160
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525666
1-[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 3158090
[(3S)-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 52950458
[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26277287
[5-(3-chloro-4-methoxyanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109236077

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2975347) is [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc(OC)c(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1Cl.
What is the InChIKey of [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is HTOBPCNXQMZRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-26-18-11-19(27-2)16(22)9-15(18)17-10-20(28-23-17)21(25)24-8-7-13-5-3-4-6-14(13)12-24/h3-6,9,11,20H,7-8,10,12H2,1-2H3.
What are the key properties of [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 400.86 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2975347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).