3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide

C28H24F2N6O3 — CID 66981600

IUPAC3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide
SMILESCc1nc(-c2ccc(-c3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)cc3F)c3c2C(=O)NC3)n[nH]1
InChIInChI=1S/C28H24F2N6O3/c1-15-32-26(35-34-15)22-5-4-20(23-14-31-28(38)25(22)23)21-3-2-18(13-24(21)30)33-27(37)16-10-17(29)12-19(11-16)36-6-8-39-9-7-36/h2-5,10-13H,6-9,14H2,1H3,(H,31,38)(H,33,37)(H,32,34,35)
InChIKeyXOAGTZHMVKZEKH-UHFFFAOYSA-N
MW530.54 g/mol
LogP4.06
Rot. Bonds5

About 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide

3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide (PubChem CID 66981600) has the molecular formula C28H24F2N6O3 and a molecular weight of 530.54 g/mol. Its IUPAC name is 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide
PubChem CID66981600
Molecular FormulaC28H24F2N6O3
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide
SMILESCc1nc(-c2ccc(-c3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)cc3F)c3c2C(=O)NC3)n[nH]1
InChIInChI=1S/C28H24F2N6O3/c1-15-32-26(35-34-15)22-5-4-20(23-14-31-28(38)25(22)23)21-3-2-18(13-24(21)30)33-27(37)16-10-17(29)12-19(11-16)36-6-8-39-9-7-36/h2-5,10-13H,6-9,14H2,1H3,(H,31,38)(H,33,37)(H,32,34,35)
InChIKeyXOAGTZHMVKZEKH-UHFFFAOYSA-N
XLogP4.06
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide
CID 66981500
3,5-difluoro-N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]benzamide
CID 66981645
3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide
CID 22594080
3-fluoro-N-[4-methyl-3-(oxolan-2-ylmethyl)phenyl]-5-morpholin-4-ylbenzamide
CID 91479903
3-fluoro-5-morpholin-4-yl-N-[4-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]benzamide
CID 46228946
N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
CID 86759591
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
3-fluoro-N-(1-methyltetrazol-5-yl)-5-morpholin-4-ylbenzamide
CID 154784049
N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69032599
N-(3,4-dimethylphenyl)-5-morpholin-4-ylpyridine-3-carboxamide
CID 109228634
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,3,6-trifluorophenyl)urea
CID 118480996

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide (CID 66981600) is 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide is Cc1nc(-c2ccc(-c3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)cc3F)c3c2C(=O)NC3)n[nH]1.
What is the InChIKey of 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide?
The InChIKey is XOAGTZHMVKZEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3/c1-15-32-26(35-34-15)22-5-4-20(23-14-31-28(38)25(22)23)21-3-2-18(13-24(21)30)33-27(37)16-10-17(29)12-19(11-16)36-6-8-39-9-7-36/h2-5,10-13H,6-9,14H2,1H3,(H,31,38)(H,33,37)(H,32,34,35).
What are the key properties of 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide?
3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide has a molecular weight of 530.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 66981600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).