4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one

C25H36F3N3O3 — CID 67184710

IUPAC4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
SMILESCOC[C@H](CCCN1CCC2(CC2)C(O)C1)N1CCN(c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C25H36F3N3O3/c1-34-18-21(6-3-11-29-13-10-24(8-9-24)22(32)17-29)31-15-14-30(12-7-23(31)33)20-5-2-4-19(16-20)25(26,27)28/h2,4-5,16,21-22,32H,3,6-15,17-18H2,1H3/t21-,22?/m0/s1
InChIKeyJAXIMYLMNYOTNI-HMTLIYDFSA-N
MW483.58 g/mol
LogP3.39
Rot. Bonds8

About 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one

4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one (PubChem CID 67184710) has the molecular formula C25H36F3N3O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
PubChem CID67184710
Molecular FormulaC25H36F3N3O3
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Name4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
SMILESCOC[C@H](CCCN1CCC2(CC2)C(O)C1)N1CCN(c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C25H36F3N3O3/c1-34-18-21(6-3-11-29-13-10-24(8-9-24)22(32)17-29)31-15-14-30(12-7-23(31)33)20-5-2-4-19(16-20)25(26,27)28/h2,4-5,16,21-22,32H,3,6-15,17-18H2,1H3/t21-,22?/m0/s1
InChIKeyJAXIMYLMNYOTNI-HMTLIYDFSA-N
XLogP3.39
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

4-[(2R)-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
CID 67184708
(2S)-4-[(2R)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 59149844
1-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butan-2-yl]-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 59159296
(2R)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylic acid
CID 67481814
1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 10277233
(2S)-N-cyclopropyl-2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-N-methylbutanamide
CID 59159311
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 59159287
1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one
CID 66783366
3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal
CID 86638388
1-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-3-iodo-3-methyl-4-[4-(trifluoromethyl)phenyl]piperazin-2-one
CID 67183184
1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058946

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one (CID 67184710) is 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one is COC[C@H](CCCN1CCC2(CC2)C(O)C1)N1CCN(c2cccc(C(F)(F)F)c2)CCC1=O.
What is the InChIKey of 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one?
The InChIKey is JAXIMYLMNYOTNI-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H36F3N3O3/c1-34-18-21(6-3-11-29-13-10-24(8-9-24)22(32)17-29)31-15-14-30(12-7-23(31)33)20-5-2-4-19(16-20)25(26,27)28/h2,4-5,16,21-22,32H,3,6-15,17-18H2,1H3/t21-,22?/m0/s1.
What are the key properties of 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one?
4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one has a molecular weight of 483.58 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-5-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxypentan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 67184710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).