2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one

C21H23FN4O3 — CID 91890977

IUPAC2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCc1cccc(OCC(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)c1
InChIInChI=1S/C21H23FN4O3/c1-15-3-2-4-18(13-15)29-14-19(27)25-11-9-21(10-12-25)23-20(28)26(24-21)17-7-5-16(22)6-8-17/h2-8,13,24H,9-12,14H2,1H3,(H,23,28)
InChIKeyZPVMJHOAKCGRLA-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.57
Rot. Bonds4

About 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one

2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91890977) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91890977
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCc1cccc(OCC(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)c1
InChIInChI=1S/C21H23FN4O3/c1-15-3-2-4-18(13-15)29-14-19(27)25-11-9-21(10-12-25)23-20(28)26(24-21)17-7-5-16(22)6-8-17/h2-8,13,24H,9-12,14H2,1H3,(H,23,28)
InChIKeyZPVMJHOAKCGRLA-UHFFFAOYSA-N
XLogP2.57
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-{1-[(4-fluorophenoxy)acetyl]piperidin-4-yl}-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809966
1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 155555060
2-(3-Fluorophenyl)-8-[2-(2-methoxyphenyl)acetyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91890989
2-(2-Chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891000
8-(4-Ethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891023
2-(4-Fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891027
2-(3-Fluorophenyl)-8-[2-(3-methoxyphenyl)acetyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891029
2-(3-Fluorophenyl)-8-[3-(2-methoxyphenyl)propanoyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891030
2-(3-Fluorophenyl)-8-[3-(4-methoxyphenyl)propanoyl]-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891032
2-(3-Fluorophenyl)-8-(3-methoxybenzoyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91891033
N-(4-Fluorophenyl)-4-{2-[2-(4-methylphenoxy)acetamido]ethyl}piperidine-1-carboxamide
CID 91903607
2-(3-Fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetraazaspiro[4.5]decan-3-one
CID 91906965

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91890977) is 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is Cc1cccc(OCC(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)c1.
What is the InChIKey of 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is ZPVMJHOAKCGRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-15-3-2-4-18(13-15)29-14-19(27)25-11-9-21(10-12-25)23-20(28)26(24-21)17-7-5-16(22)6-8-17/h2-8,13,24H,9-12,14H2,1H3,(H,23,28).
What are the key properties of 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 398.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-8-[2-(3-methylphenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91890977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).