5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole

C23H23FN4O — CID 13025588

IUPAC5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole
SMILESFc1ccc2onc(CCCN3CCN(c4cc5ccccc5cn4)CC3)c2c1
InChIInChI=1S/C23H23FN4O/c24-19-7-8-22-20(15-19)21(26-29-22)6-3-9-27-10-12-28(13-11-27)23-14-17-4-1-2-5-18(17)16-25-23/h1-2,4-5,7-8,14-16H,3,6,9-13H2
InChIKeyMBTBCGVHKZTBAE-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.27
Rot. Bonds5

About 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole

5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole (PubChem CID 13025588) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole
PubChem CID13025588
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole
SMILESFc1ccc2onc(CCCN3CCN(c4cc5ccccc5cn4)CC3)c2c1
InChIInChI=1S/C23H23FN4O/c24-19-7-8-22-20(15-19)21(26-29-22)6-3-9-27-10-12-28(13-11-27)23-14-17-4-1-2-5-18(17)16-25-23/h1-2,4-5,7-8,14-16H,3,6,9-13H2
InChIKeyMBTBCGVHKZTBAE-UHFFFAOYSA-N
XLogP4.27
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[(2S)-1-isoquinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzoxazole
CID 145985505
3-[4-[2-[(2S)-1-isoquinolin-4-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzoxazole
CID 145985585
US10745401, Example 4
CID 146344053
US10745401, Example 119
CID 146344657
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 24900557
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 45483190
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-7,8-dihydro-6H-quinazolin-5-one
CID 45483261
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-methylsulfanyl-7,8-dihydro-6H-quinazolin-5-one
CID 45483269
6-(isoquinolin-5-yl)-N-(4-(trifluoromethyl)phenyl)benzo[d]isoxazol-3-amine
CID 45484868
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine
CID 70789692
2-(1,2-Benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 53259465
1-(1,2-Benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
CID 67251920

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole?
The IUPAC name of 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole (CID 13025588) is 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole.
What is the SMILES notation for 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole?
The canonical SMILES for 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole is Fc1ccc2onc(CCCN3CCN(c4cc5ccccc5cn4)CC3)c2c1.
What is the InChIKey of 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole?
The InChIKey is MBTBCGVHKZTBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O/c24-19-7-8-22-20(15-19)21(26-29-22)6-3-9-27-10-12-28(13-11-27)23-14-17-4-1-2-5-18(17)16-25-23/h1-2,4-5,7-8,14-16H,3,6,9-13H2.
What are the key properties of 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole?
5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole has a molecular weight of 390.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[3-(4-isoquinolin-3-ylpiperazin-1-yl)propyl]-1,2-benzoxazole is sourced from PubChem (CID 13025588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).