2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

C17H19ClFN3O5 — CID 167911583

IUPAC2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESCOc1cc(CN2CCC3(CC2)NC(=O)N(CC(=O)O)C3=O)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O5/c1-27-13-6-10(12(19)7-11(13)18)8-21-4-2-17(3-5-21)15(25)22(9-14(23)24)16(26)20-17/h6-7H,2-5,8-9H2,1H3,(H,20,26)(H,23,24)
InChIKeyZNCPPDDSUFGMTB-UHFFFAOYSA-N
MW399.81 g/mol
LogP1.46
Rot. Bonds5

About 2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 167911583) has the molecular formula C17H19ClFN3O5 and a molecular weight of 399.81 g/mol. Its IUPAC name is 2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID167911583
Molecular FormulaC17H19ClFN3O5
Molecular Weight399.81 g/mol
Exact Mass399.10
IUPAC Name2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESCOc1cc(CN2CCC3(CC2)NC(=O)N(CC(=O)O)C3=O)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O5/c1-27-13-6-10(12(19)7-11(13)18)8-21-4-2-17(3-5-21)15(25)22(9-14(23)24)16(26)20-17/h6-7H,2-5,8-9H2,1H3,(H,20,26)(H,23,24)
InChIKeyZNCPPDDSUFGMTB-UHFFFAOYSA-N
XLogP1.46
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 42065010
2-(8-hexyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 94752309
2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 82148052
3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83275372
2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 77092491
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 91891702
2-(5-chloro-2-fluoro-4-methoxyphenyl)acetic acid
CID 56840543
2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(4-fluorophenyl)acetamide
CID 16896726
2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70744211
2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid
CID 95561350
3-[(5-chloro-2-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 122133580
N-(2,5-dimethoxyphenyl)-2-(2,4-dioxo-8-propyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 16801740

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 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) is 2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is COc1cc(CN2CCC3(CC2)NC(=O)N(CC(=O)O)C3=O)c(F)cc1Cl.
What is the InChIKey of 2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is ZNCPPDDSUFGMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O5/c1-27-13-6-10(12(19)7-11(13)18)8-21-4-2-17(3-5-21)15(25)22(9-14(23)24)16(26)20-17/h6-7H,2-5,8-9H2,1H3,(H,20,26)(H,23,24).
What are the key properties of 2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 399.81 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 167911583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).