N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide

C26H28FN3O2 — CID 50902621

IUPACN-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide
SMILESC[C@@H](CN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1
InChIInChI=1S/C26H28FN3O2/c1-19(29-24(31)12-7-20-5-3-2-4-6-20)18-30-15-13-26(14-16-30)23(17-28-25(26)32)21-8-10-22(27)11-9-21/h2-6,8-11,19,23H,13-18H2,1H3,(H,28,32)(H,29,31)/t19-,23+/m0/s1
InChIKeySFJGIYVIEAZRDO-WMZHIEFXSA-N
MW433.53 g/mol
LogP2.68
Rot. Bonds4

About N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide

N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide (PubChem CID 50902621) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide
PubChem CID50902621
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC NameN-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide
SMILESC[C@@H](CN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1
InChIInChI=1S/C26H28FN3O2/c1-19(29-24(31)12-7-20-5-3-2-4-6-20)18-30-15-13-26(14-16-30)23(17-28-25(26)32)21-8-10-22(27)11-9-21/h2-6,8-11,19,23H,13-18H2,1H3,(H,28,32)(H,29,31)/t19-,23+/m0/s1
InChIKeySFJGIYVIEAZRDO-WMZHIEFXSA-N
XLogP2.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide (CID 50902621) is N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide is C[C@@H](CN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide?
The InChIKey is SFJGIYVIEAZRDO-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-19(29-24(31)12-7-20-5-3-2-4-6-20)18-30-15-13-26(14-16-30)23(17-28-25(26)32)21-8-10-22(27)11-9-21/h2-6,8-11,19,23H,13-18H2,1H3,(H,28,32)(H,29,31)/t19-,23+/m0/s1.
What are the key properties of N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide?
N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide has a molecular weight of 433.53 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 50902621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).