2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C18H25FN4O3 — CID 77092491

IUPAC2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCOc1cc(F)c(CN2CCC3(CC2)N=C(N(C)C)NC3=O)cc1OC
InChIInChI=1S/C18H25FN4O3/c1-22(2)17-20-16(24)18(21-17)5-7-23(8-6-18)11-12-9-14(25-3)15(26-4)10-13(12)19/h9-10H,5-8,11H2,1-4H3,(H,20,21,24)
InChIKeyJVMHRTCZXBJDGW-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.22
Rot. Bonds4

About 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 77092491) has the molecular formula C18H25FN4O3 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID77092491
Molecular FormulaC18H25FN4O3
Molecular Weight364.42 g/mol
Exact Mass364.19
IUPAC Name2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCOc1cc(F)c(CN2CCC3(CC2)N=C(N(C)C)NC3=O)cc1OC
InChIInChI=1S/C18H25FN4O3/c1-22(2)17-20-16(24)18(21-17)5-7-23(8-6-18)11-12-9-14(25-3)15(26-4)10-13(12)19/h9-10H,5-8,11H2,1-4H3,(H,20,21,24)
InChIKeyJVMHRTCZXBJDGW-UHFFFAOYSA-N
XLogP1.22
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)-8-[(4-propan-2-yloxy-3-prop-2-enylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 131897028
2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 74246970
2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 167911583
2-(dimethylamino)-8-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 74246882
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 23904287
2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70744211
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,2-dimethylmorpholine
CID 77097951
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 5173894
8-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 25118086
2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid
CID 95561350
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol
CID 131915575
3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 77092491) is 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is COc1cc(F)c(CN2CCC3(CC2)N=C(N(C)C)NC3=O)cc1OC.
What is the InChIKey of 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is JVMHRTCZXBJDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3/c1-22(2)17-20-16(24)18(21-17)5-7-23(8-6-18)11-12-9-14(25-3)15(26-4)10-13(12)19/h9-10H,5-8,11H2,1-4H3,(H,20,21,24).
What are the key properties of 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 364.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 77092491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).