3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide

C22H22BrN3O3 — CID 166198402

IUPAC3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2Br)no1
InChIInChI=1S/C22H22BrN3O3/c1-15-10-19(25-29-15)14-28-21-7-6-16(11-20(21)23)22(27)24-8-9-26-12-17-4-2-3-5-18(17)13-26/h2-7,10-11H,8-9,12-14H2,1H3,(H,24,27)
InChIKeyRWSWKBDGQUTCRV-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.07
Rot. Bonds7

About 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide

3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide (PubChem CID 166198402) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide
PubChem CID166198402
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2Br)no1
InChIInChI=1S/C22H22BrN3O3/c1-15-10-19(25-29-15)14-28-21-7-6-16(11-20(21)23)22(27)24-8-9-26-12-17-4-2-3-5-18(17)13-26/h2-7,10-11H,8-9,12-14H2,1H3,(H,24,27)
InChIKeyRWSWKBDGQUTCRV-UHFFFAOYSA-N
XLogP4.07
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide?
The IUPAC name of 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide (CID 166198402) is 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide?
The canonical SMILES for 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2Br)no1.
What is the InChIKey of 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide?
The InChIKey is RWSWKBDGQUTCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-15-10-19(25-29-15)14-28-21-7-6-16(11-20(21)23)22(27)24-8-9-26-12-17-4-2-3-5-18(17)13-26/h2-7,10-11H,8-9,12-14H2,1H3,(H,24,27).
What are the key properties of 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide?
3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide has a molecular weight of 456.34 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide is sourced from PubChem (CID 166198402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).