4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one

C23H23FN4O2 — CID 167404349

IUPAC4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one
SMILESCCc1cccc2c1CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O
InChIInChI=1S/C23H23FN4O2/c1-3-15-6-4-9-18-19(15)11-28(22(18)29)17-8-5-7-16(10-17)23(12-30-13-23)20(24)21-26-25-14-27(21)2/h4-10,14,20H,3,11-13H2,1-2H3/t20-/m0/s1
InChIKeyBOSDHPUKBVQQLP-FQEVSTJZSA-N
MW406.46 g/mol
LogP3.52
Rot. Bonds5

About 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one

4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one (PubChem CID 167404349) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one
PubChem CID167404349
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one
SMILESCCc1cccc2c1CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O
InChIInChI=1S/C23H23FN4O2/c1-3-15-6-4-9-18-19(15)11-28(22(18)29)17-8-5-7-16(10-17)23(12-30-13-23)20(24)21-26-25-14-27(21)2/h4-10,14,20H,3,11-13H2,1-2H3/t20-/m0/s1
InChIKeyBOSDHPUKBVQQLP-FQEVSTJZSA-N
XLogP3.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one with MolForge

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Related Compounds

Cbl-b-IN-3
CID 155449671
3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324532
2-[1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]acetonitrile
CID 155190835
2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869203
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190644
4-cyclopropyl-6-[(1R)-1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155190672
6-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190697
6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190728
(3R)-4,4-difluoro-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-3-carbonitrile
CID 155190791
6-[[(3S,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190796
4-cyclopropyl-6-[(1S)-1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155190819
2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190842

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one (CID 167404349) is 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one is CCc1cccc2c1CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O.
What is the InChIKey of 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is BOSDHPUKBVQQLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-3-15-6-4-9-18-19(15)11-28(22(18)29)17-8-5-7-16(10-17)23(12-30-13-23)20(24)21-26-25-14-27(21)2/h4-10,14,20H,3,11-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one?
4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 406.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 167404349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).