(10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

C21H16ClF3N4O4 — CID 164590542

IUPAC(10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESC=C1C=C[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)c(Cl)c3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C21H16ClF3N4O4/c1-9-3-4-10(2)29-8-27(9)21(33)17-19(31)18(30)12(7-28(17)29)20(32)26-6-11-13(23)5-14(24)15(22)16(11)25/h3-5,7,9,31H,2,6,8H2,1H3,(H,26,32)/t9-/m0/s1
InChIKeyJSMLKZPMCZBZEU-VIFPVBQESA-N
MW480.83 g/mol
LogP2.38
Rot. Bonds3

About (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

(10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (PubChem CID 164590542) has the molecular formula C21H16ClF3N4O4 and a molecular weight of 480.83 g/mol. Its IUPAC name is (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

Molecular Properties

Compound Name(10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
PubChem CID164590542
Molecular FormulaC21H16ClF3N4O4
Molecular Weight480.83 g/mol
Exact Mass480.08
IUPAC Name(10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESC=C1C=C[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)c(Cl)c3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C21H16ClF3N4O4/c1-9-3-4-10(2)29-8-27(9)21(33)17-19(31)18(30)12(7-28(17)29)20(32)26-6-11-13(23)5-14(24)15(22)16(11)25/h3-5,7,9,31H,2,6,8H2,1H3,(H,26,32)/t9-/m0/s1
InChIKeyJSMLKZPMCZBZEU-VIFPVBQESA-N
XLogP2.38
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.83
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

fluoromethane;6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590667
(10S,13S)-13-ethyl-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590583
(10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590701
(10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164590340
(1R,10S,13S)-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164757474
(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 165045359
(10R,13R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590685
ethane;4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 144774314
(14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 167295236
(1S,14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155155251
(1S,10S)-11,11-difluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145694
(10R,11R)-11-ethyl-12,13-difluoro-4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333439

Frequently Asked Questions

What is the IUPAC name of (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The IUPAC name of (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (CID 164590542) is (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.
What is the SMILES notation for (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The canonical SMILES for (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is C=C1C=C[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)c(Cl)c3F)c(=O)c(O)c1C2=O.
What is the InChIKey of (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The InChIKey is JSMLKZPMCZBZEU-VIFPVBQESA-N. The full InChI is InChI=1S/C21H16ClF3N4O4/c1-9-3-4-10(2)29-8-27(9)21(33)17-19(31)18(30)12(7-28(17)29)20(32)26-6-11-13(23)5-14(24)15(22)16(11)25/h3-5,7,9,31H,2,6,8H2,1H3,(H,26,32)/t9-/m0/s1.
What are the key properties of (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
(10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide has a molecular weight of 480.83 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is sourced from PubChem (CID 164590542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).