1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one

C25H34FN3O4 — CID 71955942

IUPAC1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)OCC(C(=O)N1CCCC1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H34FN3O4/c1-24(2,3)16-21(30)27-14-10-25(11-15-27)29(22(31)18-6-8-19(26)9-7-18)20(17-33-25)23(32)28-12-4-5-13-28/h6-9,20H,4-5,10-17H2,1-3H3
InChIKeyDKNLFIQTDKBRJX-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.04
Rot. Bonds3

About 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one

1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one (PubChem CID 71955942) has the molecular formula C25H34FN3O4 and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
PubChem CID71955942
Molecular FormulaC25H34FN3O4
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)OCC(C(=O)N1CCCC1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H34FN3O4/c1-24(2,3)16-21(30)27-14-10-25(11-15-27)29(22(31)18-6-8-19(26)9-7-18)20(17-33-25)23(32)28-12-4-5-13-28/h6-9,20H,4-5,10-17H2,1-3H3
InChIKeyDKNLFIQTDKBRJX-UHFFFAOYSA-N
XLogP3.04
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 71955196
[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42820826
ethyl 1-[(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 98420989
cyclobutyl-[4-(4-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 71956163
1-[3-(4-acetylpiperazine-1-carbonyl)-4-benzoyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42820912
(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137031
ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956122
4-(4-fluorobenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140475
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137842
N-ethyl-4,8-bis(4-fluorobenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820767
[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 42820824
(3R)-8-(3,3-dimethylbutanoyl)-N-(furan-2-ylmethyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144322

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one (CID 71955942) is 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC2(CC1)OCC(C(=O)N1CCCC1)N2C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
The InChIKey is DKNLFIQTDKBRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4/c1-24(2,3)16-21(30)27-14-10-25(11-15-27)29(22(31)18-6-8-19(26)9-7-18)20(17-33-25)23(32)28-12-4-5-13-28/h6-9,20H,4-5,10-17H2,1-3H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one has a molecular weight of 459.56 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 71955942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).