2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C17H28FN3O2 — CID 170592472

IUPAC2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)CCF)CC2)C(=O)N1C(C)C
InChIInChI=1S/C17H28FN3O2/c1-4-5-6-14-19-17(16(23)21(14)13(2)3)8-11-20(12-9-17)15(22)7-10-18/h13H,4-12H2,1-3H3
InChIKeyMRCBXVLROQNOJN-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.55
Rot. Bonds6

About 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170592472) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170592472
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Name2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)CCF)CC2)C(=O)N1C(C)C
InChIInChI=1S/C17H28FN3O2/c1-4-5-6-14-19-17(16(23)21(14)13(2)3)8-11-20(12-9-17)15(22)7-10-18/h13H,4-12H2,1-3H3
InChIKeyMRCBXVLROQNOJN-UHFFFAOYSA-N
XLogP2.55
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170411849
2-Butyl-3-ethyl-8-(2-fluoro-2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592013
2-Butyl-8-(2,2-difluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592065
2-Butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
CID 170592101
2-Butyl-3-methyl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one;propane
CID 170592112
3-Ethyl-9-(1-fluorocyclopentanecarbonyl)-2-propyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592133
2-Butyl-8-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592255
2-Butyl-8-(3,3-difluorocyclobutanecarbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592339
2-Butyl-9-(1-fluorocyclopentanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592381
9-(1-Fluorocyclopropanecarbonyl)-3-propan-2-yl-2-propyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592401
2-Butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592402
2-Butyl-8-(1-fluorocyclopentanecarbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592420

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 170592472) is 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCN(C(=O)CCF)CC2)C(=O)N1C(C)C.
What is the InChIKey of 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is MRCBXVLROQNOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2/c1-4-5-6-14-19-17(16(23)21(14)13(2)3)8-11-20(12-9-17)15(22)7-10-18/h13H,4-12H2,1-3H3.
What are the key properties of 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 325.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170592472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).