N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C21H20F4N4O4 — CID 164928594

IUPACN-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESCC1CC(F)(F)C(C)N2CN1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C21H20F4N4O4/c1-10-6-21(24,25)11(2)27-9-29(10)28-8-14(17(30)18(31)16(28)20(27)33)19(32)26-7-12-3-4-13(22)5-15(12)23/h3-5,8,10-11,31H,6-7,9H2,1-2H3,(H,26,32)
InChIKeyKUOCRYAVIGQWJV-UHFFFAOYSA-N
MW468.41 g/mol
LogP1.93
Rot. Bonds3

About N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 164928594) has the molecular formula C21H20F4N4O4 and a molecular weight of 468.41 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
PubChem CID164928594
Molecular FormulaC21H20F4N4O4
Molecular Weight468.41 g/mol
Exact Mass468.14
IUPAC NameN-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESCC1CC(F)(F)C(C)N2CN1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C21H20F4N4O4/c1-10-6-21(24,25)11(2)27-9-29(10)28-8-14(17(30)18(31)16(28)20(27)33)19(32)26-7-12-3-4-13(22)5-15(12)23/h3-5,8,10-11,31H,6-7,9H2,1-2H3,(H,26,32)
InChIKeyKUOCRYAVIGQWJV-UHFFFAOYSA-N
XLogP1.93
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-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

(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
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10,16-dimethyl-5,8-dioxo-1,2,9,12,14-pentazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide
CID 164928508
(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
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
(10S,11S,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-11-fluoro-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169025897
(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170308740
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1',2,3'-trimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183429
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methanol
CID 163235218
(10R,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 169025908
(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
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1'-(2-methoxyethyl)-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 122660412
(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164757466

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 164928594) is N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is CC1CC(F)(F)C(C)N2CN1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The InChIKey is KUOCRYAVIGQWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O4/c1-10-6-21(24,25)11(2)27-9-29(10)28-8-14(17(30)18(31)16(28)20(27)33)19(32)26-7-12-3-4-13(22)5-15(12)23/h3-5,8,10-11,31H,6-7,9H2,1-2H3,(H,26,32).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 468.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 164928594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).