N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide

C25H27FN6O3 — CID 163851004

IUPACN-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide
SMILESCC(=O)N[C@@H]1CC12CN(c1ccc(-c3ccc(CCNCCc4cn[nH]n4)cc3)c(F)c1)C(=O)O2
InChIInChI=1S/C25H27FN6O3/c1-16(33)29-23-13-25(23)15-32(24(34)35-25)20-6-7-21(22(26)12-20)18-4-2-17(3-5-18)8-10-27-11-9-19-14-28-31-30-19/h2-7,12,14,23,27H,8-11,13,15H2,1H3,(H,29,33)(H,28,30,31)/t23-,25?/m1/s1
InChIKeyOUIVYOQIRLIVST-XQZUBTRRSA-N
MW478.53 g/mol
LogP2.59
Rot. Bonds9

About N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide

N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide (PubChem CID 163851004) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide
PubChem CID163851004
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC NameN-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide
SMILESCC(=O)N[C@@H]1CC12CN(c1ccc(-c3ccc(CCNCCc4cn[nH]n4)cc3)c(F)c1)C(=O)O2
InChIInChI=1S/C25H27FN6O3/c1-16(33)29-23-13-25(23)15-32(24(34)35-25)20-6-7-21(22(26)12-20)18-4-2-17(3-5-18)8-10-27-11-9-19-14-28-31-30-19/h2-7,12,14,23,27H,8-11,13,15H2,1H3,(H,29,33)(H,28,30,31)/t23-,25?/m1/s1
InChIKeyOUIVYOQIRLIVST-XQZUBTRRSA-N
XLogP2.59
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide?
The IUPAC name of N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide (CID 163851004) is N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide is CC(=O)N[C@@H]1CC12CN(c1ccc(-c3ccc(CCNCCc4cn[nH]n4)cc3)c(F)c1)C(=O)O2.
What is the InChIKey of N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide?
The InChIKey is OUIVYOQIRLIVST-XQZUBTRRSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-16(33)29-23-13-25(23)15-32(24(34)35-25)20-6-7-21(22(26)12-20)18-4-2-17(3-5-18)8-10-27-11-9-19-14-28-31-30-19/h2-7,12,14,23,27H,8-11,13,15H2,1H3,(H,29,33)(H,28,30,31)/t23-,25?/m1/s1.
What are the key properties of N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide?
N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide has a molecular weight of 478.53 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-[3-fluoro-4-[4-[2-[2-(2H-triazol-4-yl)ethylamino]ethyl]phenyl]phenyl]-5-oxo-4-oxa-6-azaspiro[2.4]heptan-2-yl]acetamide is sourced from PubChem (CID 163851004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).