1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one

C25H37FN2O2 — CID 91919181

IUPAC1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H37FN2O2/c1-3-20(4-2)24(29)27-14-12-25(13-15-27)17-23(11-16-30-25)28(22-9-10-22)18-19-5-7-21(26)8-6-19/h5-8,20,22-23H,3-4,9-18H2,1-2H3
InChIKeyBZZIGQOXQSWSIJ-UHFFFAOYSA-N
MW416.58 g/mol
LogP4.77
Rot. Bonds7

About 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one

1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one (PubChem CID 91919181) has the molecular formula C25H37FN2O2 and a molecular weight of 416.58 g/mol. Its IUPAC name is 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one
PubChem CID91919181
Molecular FormulaC25H37FN2O2
Molecular Weight416.58 g/mol
Exact Mass416.28
IUPAC Name1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H37FN2O2/c1-3-20(4-2)24(29)27-14-12-25(13-15-27)17-23(11-16-30-25)28(22-9-10-22)18-19-5-7-21(26)8-6-19/h5-8,20,22-23H,3-4,9-18H2,1-2H3
InChIKeyBZZIGQOXQSWSIJ-UHFFFAOYSA-N
XLogP4.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one with MolForge

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Related Compounds

N-(6-(1-(4-fluorobenzoyl)piperidin-4-yloxy)hexyl)-N-methylcyclopropanaminium
CID 44306371
1-[4-[Cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2,2-dimethylbutan-1-one
CID 91919185
US10927128, Example 85
CID 135374927
2-(3-Fluorophenyl)-1-{1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 110203850
1-{4-[Benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-YL}-2-(4-fluorophenyl)ethan-1-one
CID 91908293
N-Benzyl-N-cyclopropyl-9-(3-fluoro-4-methylbenzoyl)-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91908294
9-Benzoyl-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919146
N-cyclopentyl-4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919148
3-Cyclopentyl-1-{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-propanone
CID 91919171
2-Cyclopentyl-1-(4-{cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)ethan-1-one
CID 91919177
9-Cyclohexanecarbonyl-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919179
2-Cyclohexyl-1-{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-ethanone
CID 91919184

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one (CID 91919181) is 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one?
The InChIKey is BZZIGQOXQSWSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O2/c1-3-20(4-2)24(29)27-14-12-25(13-15-27)17-23(11-16-30-25)28(22-9-10-22)18-19-5-7-21(26)8-6-19/h5-8,20,22-23H,3-4,9-18H2,1-2H3.
What are the key properties of 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one?
1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one has a molecular weight of 416.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 91919181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).