(5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one

C26H27FN4O — CID 24955913

IUPAC(5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC#CCN1CC[C@@]2(C[C@H]1C)C(N1Cc3ccccc3C1)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C26H27FN4O/c1-3-4-13-29-14-12-26(16-19(29)2)24(30-17-20-8-5-6-9-21(20)18-30)28-25(32)31(26)23-11-7-10-22(27)15-23/h5-11,15,19H,12-14,16-18H2,1-2H3/t19-,26-/m1/s1
InChIKeyGFFBAQXJAAFOSS-NIYFSFCBSA-N
MW430.53 g/mol
LogP4.43
Rot. Bonds2

About (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one

(5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 24955913) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID24955913
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name(5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC#CCN1CC[C@@]2(C[C@H]1C)C(N1Cc3ccccc3C1)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C26H27FN4O/c1-3-4-13-29-14-12-26(16-19(29)2)24(30-17-20-8-5-6-9-21(20)18-30)28-25(32)31(26)23-11-7-10-22(27)15-23/h5-11,15,19H,12-14,16-18H2,1-2H3/t19-,26-/m1/s1
InChIKeyGFFBAQXJAAFOSS-NIYFSFCBSA-N
XLogP4.43
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
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 (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (CID 24955913) is (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is CC#CCN1CC[C@@]2(C[C@H]1C)C(N1Cc3ccccc3C1)=NC(=O)N2c1cccc(F)c1.
What is the InChIKey of (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is GFFBAQXJAAFOSS-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-3-4-13-29-14-12-26(16-19(29)2)24(30-17-20-8-5-6-9-21(20)18-30)28-25(32)31(26)23-11-7-10-22(27)15-23/h5-11,15,19H,12-14,16-18H2,1-2H3/t19-,26-/m1/s1.
What are the key properties of (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
(5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 430.53 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 24955913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).