3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide

C26H22BrFN4O3 — CID 72696921

IUPAC3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCCO
InChIInChI=1S/C26H22BrFN4O3/c27-21-14-16(28)6-8-19(21)26-30-25(35-31-26)11-10-24(34)29-17-7-9-23-20(15-17)18-4-1-2-5-22(18)32(23)12-3-13-33/h1-2,4-9,14-15,33H,3,10-13H2,(H,29,34)
InChIKeyGUAJCLOVZCTWOJ-UHFFFAOYSA-N
MW537.39 g/mol
LogP5.70
Rot. Bonds8

About 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide

3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide (PubChem CID 72696921) has the molecular formula C26H22BrFN4O3 and a molecular weight of 537.39 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide
PubChem CID72696921
Molecular FormulaC26H22BrFN4O3
Molecular Weight537.39 g/mol
Exact Mass536.09
IUPAC Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCCO
InChIInChI=1S/C26H22BrFN4O3/c27-21-14-16(28)6-8-19(21)26-30-25(35-31-26)11-10-24(34)29-17-7-9-23-20(15-17)18-4-1-2-5-22(18)32(23)12-3-13-33/h1-2,4-9,14-15,33H,3,10-13H2,(H,29,34)
InChIKeyGUAJCLOVZCTWOJ-UHFFFAOYSA-N
XLogP5.70
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.39
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide?
The IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide (CID 72696921) is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide.
What is the SMILES notation for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide?
The canonical SMILES for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide is O=C(CCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCCO.
What is the InChIKey of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide?
The InChIKey is GUAJCLOVZCTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O3/c27-21-14-16(28)6-8-19(21)26-30-25(35-31-26)11-10-24(34)29-17-7-9-23-20(15-17)18-4-1-2-5-22(18)32(23)12-3-13-33/h1-2,4-9,14-15,33H,3,10-13H2,(H,29,34).
What are the key properties of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide?
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide has a molecular weight of 537.39 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[9-(3-hydroxypropyl)carbazol-3-yl]propanamide is sourced from PubChem (CID 72696921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).