methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

C24H24F2N2O5 — CID 169198150

IUPACmethyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CN1Cc3ccc(-c4ccc(F)cc4F)cc3C1)OCCO2
InChIInChI=1S/C24H24F2N2O5/c1-31-23(30)21-10-24(32-6-7-33-24)14-28(21)22(29)13-27-11-16-3-2-15(8-17(16)12-27)19-5-4-18(25)9-20(19)26/h2-5,8-9,21H,6-7,10-14H2,1H3/t21-/m0/s1
InChIKeyHVZINNHETRFOLD-NRFANRHFSA-N
MW458.46 g/mol
LogP2.46
Rot. Bonds4

About methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169198150) has the molecular formula C24H24F2N2O5 and a molecular weight of 458.46 g/mol. Its IUPAC name is methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169198150
Molecular FormulaC24H24F2N2O5
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC Namemethyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CN1Cc3ccc(-c4ccc(F)cc4F)cc3C1)OCCO2
InChIInChI=1S/C24H24F2N2O5/c1-31-23(30)21-10-24(32-6-7-33-24)14-28(21)22(29)13-27-11-16-3-2-15(8-17(16)12-27)19-5-4-18(25)9-20(19)26/h2-5,8-9,21H,6-7,10-14H2,1H3/t21-/m0/s1
InChIKeyHVZINNHETRFOLD-NRFANRHFSA-N
XLogP2.46
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate with MolForge

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Related Compounds

[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 44221136
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 67992081
1-O-tert-butyl 2-O-ethyl 4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 67992082
[(3R,5S)-1-[2-(2,2-difluorohept-6-enylamino)acetyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 70311702
methyl (8S)-7-[2-[(9,9-difluoro-1-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169197540
methyl (8S)-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169197698
methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169197787
methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198287
methyl (8S)-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198405
methyl (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198461
methyl (8S)-7-[2-[(9-fluoro-9H-fluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198609
methyl (8S)-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198630

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169198150) is methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)CN1Cc3ccc(-c4ccc(F)cc4F)cc3C1)OCCO2.
What is the InChIKey of methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is HVZINNHETRFOLD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24F2N2O5/c1-31-23(30)21-10-24(32-6-7-33-24)14-28(21)22(29)13-27-11-16-3-2-15(8-17(16)12-27)19-5-4-18(25)9-20(19)26/h2-5,8-9,21H,6-7,10-14H2,1H3/t21-/m0/s1.
What are the key properties of methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169198150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).