3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide

C26H29FN4O2 — CID 130357355

IUPAC3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide
SMILESC=C[C@H](NC(=O)c1cc(F)cc(CN2C(=O)CC3(CCCCC3)N=C2N)c1)c1ccccc1
InChIInChI=1S/C26H29FN4O2/c1-2-22(19-9-5-3-6-10-19)29-24(33)20-13-18(14-21(27)15-20)17-31-23(32)16-26(30-25(31)28)11-7-4-8-12-26/h2-3,5-6,9-10,13-15,22H,1,4,7-8,11-12,16-17H2,(H2,28,30)(H,29,33)/t22-/m0/s1
InChIKeyVWHNXYHNGRYMRW-QFIPXVFZSA-N
MW448.54 g/mol
LogP4.23
Rot. Bonds6

About 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide

3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide (PubChem CID 130357355) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide
PubChem CID130357355
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide
SMILESC=C[C@H](NC(=O)c1cc(F)cc(CN2C(=O)CC3(CCCCC3)N=C2N)c1)c1ccccc1
InChIInChI=1S/C26H29FN4O2/c1-2-22(19-9-5-3-6-10-19)29-24(33)20-13-18(14-21(27)15-20)17-31-23(32)16-26(30-25(31)28)11-7-4-8-12-26/h2-3,5-6,9-10,13-15,22H,1,4,7-8,11-12,16-17H2,(H2,28,30)(H,29,33)/t22-/m0/s1
InChIKeyVWHNXYHNGRYMRW-QFIPXVFZSA-N
XLogP4.23
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide?
The IUPAC name of 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide (CID 130357355) is 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide.
What is the SMILES notation for 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide?
The canonical SMILES for 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide is C=C[C@H](NC(=O)c1cc(F)cc(CN2C(=O)CC3(CCCCC3)N=C2N)c1)c1ccccc1.
What is the InChIKey of 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide?
The InChIKey is VWHNXYHNGRYMRW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-2-22(19-9-5-3-6-10-19)29-24(33)20-13-18(14-21(27)15-20)17-31-23(32)16-26(30-25(31)28)11-7-4-8-12-26/h2-3,5-6,9-10,13-15,22H,1,4,7-8,11-12,16-17H2,(H2,28,30)(H,29,33)/t22-/m0/s1.
What are the key properties of 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide?
3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide has a molecular weight of 448.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide is sourced from PubChem (CID 130357355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).