[8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid

C20H25FN4O3 — CID 173115388

IUPAC[8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid
SMILESCC1CC2(CCN1CC1CCC1)C(=NC(=O)O)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C20H25FN4O3/c1-13-11-20(8-9-24(13)12-14-4-2-5-14)17(23-19(27)28)22-18(26)25(20)16-7-3-6-15(21)10-16/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H,27,28)(H,22,23,26)
InChIKeyVBBYYWLEANTWNF-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.45
Rot. Bonds3

About [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid

[8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid (PubChem CID 173115388) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid.

Molecular Properties

Compound Name[8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid
PubChem CID173115388
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name[8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid
SMILESCC1CC2(CCN1CC1CCC1)C(=NC(=O)O)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C20H25FN4O3/c1-13-11-20(8-9-24(13)12-14-4-2-5-14)17(23-19(27)28)22-18(26)25(20)16-7-3-6-15(21)10-16/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H,27,28)(H,22,23,26)
InChIKeyVBBYYWLEANTWNF-UHFFFAOYSA-N
XLogP3.45
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid?
The IUPAC name of [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid (CID 173115388) is [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid.
What is the SMILES notation for [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid?
The canonical SMILES for [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid is CC1CC2(CCN1CC1CCC1)C(=NC(=O)O)NC(=O)N2c1cccc(F)c1.
What is the InChIKey of [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid?
The InChIKey is VBBYYWLEANTWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-13-11-20(8-9-24(13)12-14-4-2-5-14)17(23-19(27)28)22-18(26)25(20)16-7-3-6-15(21)10-16/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H,27,28)(H,22,23,26).
What are the key properties of [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid?
[8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid has a molecular weight of 388.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid is sourced from PubChem (CID 173115388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).