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

C19H17BrN2O2 — CID 2962241

IUPAC[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CC(c2cccc(Br)c2)=NO1)N1CCc2ccccc2C1
InChIInChI=1S/C19H17BrN2O2/c20-16-7-3-6-14(10-16)17-11-18(24-21-17)19(23)22-9-8-13-4-1-2-5-15(13)12-22/h1-7,10,18H,8-9,11-12H2
InChIKeyIMNVDNNAIWGCDN-UHFFFAOYSA-N
MW385.26 g/mol
LogP3.53
Rot. Bonds2

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

[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2962241) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2962241
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CC(c2cccc(Br)c2)=NO1)N1CCc2ccccc2C1
InChIInChI=1S/C19H17BrN2O2/c20-16-7-3-6-14(10-16)17-11-18(24-21-17)19(23)22-9-8-13-4-1-2-5-15(13)12-22/h1-7,10,18H,8-9,11-12H2
InChIKeyIMNVDNNAIWGCDN-UHFFFAOYSA-N
XLogP3.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2962241) is [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CC(c2cccc(Br)c2)=NO1)N1CCc2ccccc2C1.
What is the InChIKey of [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is IMNVDNNAIWGCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c20-16-7-3-6-14(10-16)17-11-18(24-21-17)19(23)22-9-8-13-4-1-2-5-15(13)12-22/h1-7,10,18H,8-9,11-12H2.
What are the key properties of [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 385.26 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2962241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).