benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C30H36FN5O5 — CID 176600259

IUPACbenzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCCCCOc1ccc(CN(Cc2coc(CF)n2)C2=NC3(CCN(C(=O)OCc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C30H36FN5O5/c1-2-3-17-38-26-11-9-23(10-12-26)19-36(20-25-22-39-27(18-31)32-25)28-33-30(41-34-28)13-15-35(16-14-30)29(37)40-21-24-7-5-4-6-8-24/h4-12,22H,2-3,13-21H2,1H3,(H,33,34)
InChIKeyIJKDAOFDIGFWFV-UHFFFAOYSA-N
MW565.65 g/mol
LogP5.34
Rot. Bonds11

About benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 176600259) has the molecular formula C30H36FN5O5 and a molecular weight of 565.65 g/mol. Its IUPAC name is benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID176600259
Molecular FormulaC30H36FN5O5
Molecular Weight565.65 g/mol
Exact Mass565.27
IUPAC Namebenzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCCCCOc1ccc(CN(Cc2coc(CF)n2)C2=NC3(CCN(C(=O)OCc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C30H36FN5O5/c1-2-3-17-38-26-11-9-23(10-12-26)19-36(20-25-22-39-27(18-31)32-25)28-33-30(41-34-28)13-15-35(16-14-30)29(37)40-21-24-7-5-4-6-8-24/h4-12,22H,2-3,13-21H2,1H3,(H,33,34)
InChIKeyIJKDAOFDIGFWFV-UHFFFAOYSA-N
XLogP5.34
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

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Related Compounds

benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 176600262
benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 87392921
benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 170353572
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 167708022
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate
CID 16686443
1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone
CID 91916751
butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 154061296
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 176600259) is benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is CCCCOc1ccc(CN(Cc2coc(CF)n2)C2=NC3(CCN(C(=O)OCc4ccccc4)CC3)ON2)cc1.
What is the InChIKey of benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is IJKDAOFDIGFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O5/c1-2-3-17-38-26-11-9-23(10-12-26)19-36(20-25-22-39-27(18-31)32-25)28-33-30(41-34-28)13-15-35(16-14-30)29(37)40-21-24-7-5-4-6-8-24/h4-12,22H,2-3,13-21H2,1H3,(H,33,34).
What are the key properties of benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 565.65 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 176600259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).