9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide

C21H23F3N4O4 — CID 164590445

IUPAC9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide
SMILESCC1CCCCN(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2N1
InChIInChI=1S/C21H23F3N4O4/c1-11-5-3-4-6-27(2)21(32)17-19(30)18(29)14(10-28(17)26-11)20(31)25-9-13-15(23)7-12(22)8-16(13)24/h7-8,10-11,26,30H,3-6,9H2,1-2H3,(H,25,31)
InChIKeyXAFOLNZAGKMMLB-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.09
Rot. Bonds3

About 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide

9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide (PubChem CID 164590445) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide.

Molecular Properties

Compound Name9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide
PubChem CID164590445
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide
SMILESCC1CCCCN(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2N1
InChIInChI=1S/C21H23F3N4O4/c1-11-5-3-4-6-27(2)21(32)17-19(30)18(29)14(10-28(17)26-11)20(31)25-9-13-15(23)7-12(22)8-16(13)24/h7-8,10-11,26,30H,3-6,9H2,1-2H3,(H,25,31)
InChIKeyXAFOLNZAGKMMLB-UHFFFAOYSA-N
XLogP2.09
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide with MolForge

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Related Compounds

2-ethyl-8-hydroxy-5,6-dimethyl-7,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide
CID 164590266
(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
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
5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139427037
2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 170231161
(3R,4S)-4-(cyclopropylmethyl)-9-hydroxy-2,3-dimethyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 138599767
(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
(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
CID 155146051
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101
(2S,6R)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 121422009
(11S,16R)-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-17-thia-3,10-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-4,7-diene-5-carboxamide
CID 148777481

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide?
The IUPAC name of 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide (CID 164590445) is 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide.
What is the SMILES notation for 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide?
The canonical SMILES for 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide is CC1CCCCN(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2N1.
What is the InChIKey of 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide?
The InChIKey is XAFOLNZAGKMMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-11-5-3-4-6-27(2)21(32)17-19(30)18(29)14(10-28(17)26-11)20(31)25-9-13-15(23)7-12(22)8-16(13)24/h7-8,10-11,26,30H,3-6,9H2,1-2H3,(H,25,31).
What are the key properties of 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide?
9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide is sourced from PubChem (CID 164590445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).