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

C19H15BrN2O3 — CID 51065301

IUPAC[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccc2O1
InChIInChI=1S/C19H15BrN2O3/c1-12-11-22(16-4-2-3-5-17(16)24-12)19(23)15-10-18(25-21-15)13-6-8-14(20)9-7-13/h2-10,12H,11H2,1H3
InChIKeyGRGLEHBPMUWKPL-UHFFFAOYSA-N
MW399.24 g/mol
LogP4.53
Rot. Bonds2

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

[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 51065301) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID51065301
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccc2O1
InChIInChI=1S/C19H15BrN2O3/c1-12-11-22(16-4-2-3-5-17(16)24-12)19(23)15-10-18(25-21-15)13-6-8-14(20)9-7-13/h2-10,12H,11H2,1H3
InChIKeyGRGLEHBPMUWKPL-UHFFFAOYSA-N
XLogP4.53
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 51065301) is [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is CC1CN(C(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccc2O1.
What is the InChIKey of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is GRGLEHBPMUWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-12-11-22(16-4-2-3-5-17(16)24-12)19(23)15-10-18(25-21-15)13-6-8-14(20)9-7-13/h2-10,12H,11H2,1H3.
What are the key properties of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 399.24 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 51065301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).