(5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

C21H17FN6O3 — CID 90772630

IUPAC(5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](Cn2cc3ccc(F)cc3c2O)(c2cn(Cc3ccccc3)nn2)N1
InChIInChI=1S/C21H17FN6O3/c22-15-7-6-14-10-27(18(29)16(14)8-15)12-21(19(30)23-20(31)24-21)17-11-28(26-25-17)9-13-4-2-1-3-5-13/h1-8,10-11,29H,9,12H2,(H2,23,24,30,31)/t21-/m0/s1
InChIKeyXVDPGDQFTWSSQU-NRFANRHFSA-N
MW420.40 g/mol
LogP1.86
Rot. Bonds5

About (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

(5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90772630) has the molecular formula C21H17FN6O3 and a molecular weight of 420.40 g/mol. Its IUPAC name is (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID90772630
Molecular FormulaC21H17FN6O3
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Name(5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@](Cn2cc3ccc(F)cc3c2O)(c2cn(Cc3ccccc3)nn2)N1
InChIInChI=1S/C21H17FN6O3/c22-15-7-6-14-10-27(18(29)16(14)8-15)12-21(19(30)23-20(31)24-21)17-11-28(26-25-17)9-13-4-2-1-3-5-13/h1-8,10-11,29H,9,12H2,(H2,23,24,30,31)/t21-/m0/s1
InChIKeyXVDPGDQFTWSSQU-NRFANRHFSA-N
XLogP1.86
TPSA114.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90772630) is (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@](Cn2cc3ccc(F)cc3c2O)(c2cn(Cc3ccccc3)nn2)N1.
What is the InChIKey of (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is XVDPGDQFTWSSQU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17FN6O3/c22-15-7-6-14-10-27(18(29)16(14)8-15)12-21(19(30)23-20(31)24-21)17-11-28(26-25-17)9-13-4-2-1-3-5-13/h1-8,10-11,29H,9,12H2,(H2,23,24,30,31)/t21-/m0/s1.
What are the key properties of (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 420.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-benzyltriazol-4-yl)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90772630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).