6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one

C18H17BrN2O2 — CID 118731579

IUPAC6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CCCN1Cc2ccccc2C1
InChIInChI=1S/C18H17BrN2O2/c19-15-6-7-16-17(10-15)23-18(22)21(16)9-3-8-20-11-13-4-1-2-5-14(13)12-20/h1-2,4-7,10H,3,8-9,11-12H2
InChIKeyIDCBZHVQOHYLGK-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.76
Rot. Bonds4

About 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one

6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one (PubChem CID 118731579) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one
PubChem CID118731579
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CCCN1Cc2ccccc2C1
InChIInChI=1S/C18H17BrN2O2/c19-15-6-7-16-17(10-15)23-18(22)21(16)9-3-8-20-11-13-4-1-2-5-14(13)12-20/h1-2,4-7,10H,3,8-9,11-12H2
InChIKeyIDCBZHVQOHYLGK-UHFFFAOYSA-N
XLogP3.76
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one (CID 118731579) is 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one is O=c1oc2cc(Br)ccc2n1CCCN1Cc2ccccc2C1.
What is the InChIKey of 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one?
The InChIKey is IDCBZHVQOHYLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c19-15-6-7-16-17(10-15)23-18(22)21(16)9-3-8-20-11-13-4-1-2-5-14(13)12-20/h1-2,4-7,10H,3,8-9,11-12H2.
What are the key properties of 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one?
6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one has a molecular weight of 373.25 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 118731579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).