N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide

C25H31FN4O2 — CID 92607132

IUPACN-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide
SMILESCN(C)c1ccc(NC(=O)CN2C[C@@H](c3ccccc3F)[C@@]3(CCCCC(=O)N3)C2)cc1
InChIInChI=1S/C25H31FN4O2/c1-29(2)19-12-10-18(11-13-19)27-24(32)16-30-15-21(20-7-3-4-8-22(20)26)25(17-30)14-6-5-9-23(31)28-25/h3-4,7-8,10-13,21H,5-6,9,14-17H2,1-2H3,(H,27,32)(H,28,31)/t21-,25+/m0/s1
InChIKeyMIICOXRKNGLVLM-SQJMNOBHSA-N
MW438.55 g/mol
LogP3.36
Rot. Bonds5

About N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide

N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide (PubChem CID 92607132) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide
PubChem CID92607132
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide
SMILESCN(C)c1ccc(NC(=O)CN2C[C@@H](c3ccccc3F)[C@@]3(CCCCC(=O)N3)C2)cc1
InChIInChI=1S/C25H31FN4O2/c1-29(2)19-12-10-18(11-13-19)27-24(32)16-30-15-21(20-7-3-4-8-22(20)26)25(17-30)14-6-5-9-23(31)28-25/h3-4,7-8,10-13,21H,5-6,9,14-17H2,1-2H3,(H,27,32)(H,28,31)/t21-,25+/m0/s1
InChIKeyMIICOXRKNGLVLM-SQJMNOBHSA-N
XLogP3.36
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide (CID 92607132) is N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide is CN(C)c1ccc(NC(=O)CN2C[C@@H](c3ccccc3F)[C@@]3(CCCCC(=O)N3)C2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide?
The InChIKey is MIICOXRKNGLVLM-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-29(2)19-12-10-18(11-13-19)27-24(32)16-30-15-21(20-7-3-4-8-22(20)26)25(17-30)14-6-5-9-23(31)28-25/h3-4,7-8,10-13,21H,5-6,9,14-17H2,1-2H3,(H,27,32)(H,28,31)/t21-,25+/m0/s1.
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetamide is sourced from PubChem (CID 92607132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).