9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C19H31FN4O2 — CID 131688059

IUPAC9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CCN2CCCC2)C(=O)C12CCN(C(=O)C1(F)CC1)CC2
InChIInChI=1S/C19H31FN4O2/c1-21-12-14-24(15-13-22-8-2-3-9-22)17(26)19(21)6-10-23(11-7-19)16(25)18(20)4-5-18/h2-15H2,1H3
InChIKeyJWYRTLODLYKIFL-UHFFFAOYSA-N
MW366.48 g/mol
LogP0.72
Rot. Bonds4

About 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 131688059) has the molecular formula C19H31FN4O2 and a molecular weight of 366.48 g/mol. Its IUPAC name is 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID131688059
Molecular FormulaC19H31FN4O2
Molecular Weight366.48 g/mol
Exact Mass366.24
IUPAC Name9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CCN2CCCC2)C(=O)C12CCN(C(=O)C1(F)CC1)CC2
InChIInChI=1S/C19H31FN4O2/c1-21-12-14-24(15-13-22-8-2-3-9-22)17(26)19(21)6-10-23(11-7-19)16(25)18(20)4-5-18/h2-15H2,1H3
InChIKeyJWYRTLODLYKIFL-UHFFFAOYSA-N
XLogP0.72
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(1-Methyl-2,5-dioxopyrrolidin-3-yl)-1,4'-bipiperidine-4'-carboxamide
CID 586837
4-(Cyclopropylmethyl)-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398731
1,4-Dimethyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495669
4-Ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495686
1'-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)-1,4'-bipiperidine-4'-carboxamide
CID 3845022
1-Methyl-4-(2-methylpropyl)-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97412720
2-[9-(1-fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]-N,N-dimethylacetamide
CID 129547228
1-Ethyl-9-(1-fluorocyclopropanecarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 131682939
2-[8-(1-fluorocyclopropanecarbonyl)-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide
CID 131683981
2-[9-(1-Fluorocyclobutanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile
CID 131684610
2-[9-(1-Fluorocyclopropanecarbonyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]acetonitrile
CID 131684778
1-[2-(Dimethylamino)ethyl]-8-(1-fluorocyclopropanecarbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131684918

Frequently Asked Questions

What is the IUPAC name of 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 131688059) is 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCN(CCN2CCCC2)C(=O)C12CCN(C(=O)C1(F)CC1)CC2.
What is the InChIKey of 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is JWYRTLODLYKIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2/c1-21-12-14-24(15-13-22-8-2-3-9-22)17(26)19(21)6-10-23(11-7-19)16(25)18(20)4-5-18/h2-15H2,1H3.
What are the key properties of 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 366.48 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-fluorocyclopropanecarbonyl)-1-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 131688059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).