8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C25H34FN3O5 — CID 71955950

IUPAC8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCC2(CC1)OCC(C(=O)NCC1CCCO1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H34FN3O5/c1-24(2,3)23(32)28-12-10-25(11-13-28)29(22(31)17-6-8-18(26)9-7-17)20(16-34-25)21(30)27-15-19-5-4-14-33-19/h6-9,19-20H,4-5,10-16H2,1-3H3,(H,27,30)
InChIKeyGVPLCRUXSHNYGZ-UHFFFAOYSA-N
MW475.56 g/mol
LogP2.33
Rot. Bonds4

About 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 71955950) has the molecular formula C25H34FN3O5 and a molecular weight of 475.56 g/mol. Its IUPAC name is 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID71955950
Molecular FormulaC25H34FN3O5
Molecular Weight475.56 g/mol
Exact Mass475.25
IUPAC Name8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCC2(CC1)OCC(C(=O)NCC1CCCO1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H34FN3O5/c1-24(2,3)23(32)28-12-10-25(11-13-28)29(22(31)17-6-8-18(26)9-7-17)20(16-34-25)21(30)27-15-19-5-4-14-33-19/h6-9,19-20H,4-5,10-16H2,1-3H3,(H,27,30)
InChIKeyGVPLCRUXSHNYGZ-UHFFFAOYSA-N
XLogP2.33
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[N-(2-Heptenoyl)-3,5-difluoro-L-phenylalanyl]cyclo(Ser*-Pro-L-Pip-Ala-4beta-methyl-Pro-)
CID 11679386
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide
CID 127027124
4-fluoro-N-[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]benzamide
CID 4883577
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide
CID 127025929
N-(2-{[1-(cyclohexylcarbamoyl)cyclohexyl](tetrahydrofuran-2-ylmethyl)amino}-2-oxoethyl)benzamide
CID 5027420
3,4-Difluoro-N-[(S)-3-methyl-1-(4-oxo-tetrahydro-furan-3-ylcarbamoyl)-butyl]-benzamide
CID 44302384
N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]benzamide
CID 58101953
(S)-methyl 5-(4-fluorobenzamido)-6-morpholino-6-oxohexanoate
CID 117859136
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide
CID 134212452
N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide
CID 91301783
N-butan-2-yl-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956292
N-(phenylcarbonyl)glycyl-N-cyclohexyl-N~2~-(tetrahydrofuran-2-ylmethyl)isovalinamide
CID 4011935

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 71955950) is 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CC(C)(C)C(=O)N1CCC2(CC1)OCC(C(=O)NCC1CCCO1)N2C(=O)c1ccc(F)cc1.
What is the InChIKey of 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is GVPLCRUXSHNYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O5/c1-24(2,3)23(32)28-12-10-25(11-13-28)29(22(31)17-6-8-18(26)9-7-17)20(16-34-25)21(30)27-15-19-5-4-14-33-19/h6-9,19-20H,4-5,10-16H2,1-3H3,(H,27,30).
What are the key properties of 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylpropanoyl)-4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 71955950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).