benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C22H23FN4O3 — CID 66789970

IUPACbenzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESC[C@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)C(N)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C22H23FN4O3/c1-15-13-22(10-11-26(15)21(29)30-14-16-6-3-2-4-7-16)19(24)25-20(28)27(22)18-9-5-8-17(23)12-18/h2-9,12,15H,10-11,13-14H2,1H3,(H2,24,25,28)/t15-,22+/m0/s1
InChIKeyCSKLGBOVDDZUBW-OYHNWAKOSA-N
MW410.45 g/mol
LogP3.68
Rot. Bonds3

About benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 66789970) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID66789970
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Namebenzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESC[C@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)C(N)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C22H23FN4O3/c1-15-13-22(10-11-26(15)21(29)30-14-16-6-3-2-4-7-16)19(24)25-20(28)27(22)18-9-5-8-17(23)12-18/h2-9,12,15H,10-11,13-14H2,1H3,(H2,24,25,28)/t15-,22+/m0/s1
InChIKeyCSKLGBOVDDZUBW-OYHNWAKOSA-N
XLogP3.68
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 66789970) is benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is C[C@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)C(N)=NC(=O)N2c1cccc(F)c1.
What is the InChIKey of benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is CSKLGBOVDDZUBW-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-15-13-22(10-11-26(15)21(29)30-14-16-6-3-2-4-7-16)19(24)25-20(28)27(22)18-9-5-8-17(23)12-18/h2-9,12,15H,10-11,13-14H2,1H3,(H2,24,25,28)/t15-,22+/m0/s1.
What are the key properties of benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,7S)-4-amino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 66789970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).