7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C23H27F2N3O5 — CID 162170932

IUPAC7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)OCCCN1CN(C)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C23H27F2N3O5/c1-14(2)33-10-4-9-27-13-26(3)28-12-17(21(30)22(31)20(28)23(27)32)19(29)8-6-15-5-7-16(24)11-18(15)25/h5,7,11-12,14,31H,4,6,8-10,13H2,1-3H3
InChIKeyZNTVJDRUXYULPU-UHFFFAOYSA-N
MW463.48 g/mol
LogP2.44
Rot. Bonds9

About 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 162170932) has the molecular formula C23H27F2N3O5 and a molecular weight of 463.48 g/mol. Its IUPAC name is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID162170932
Molecular FormulaC23H27F2N3O5
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)OCCCN1CN(C)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C23H27F2N3O5/c1-14(2)33-10-4-9-27-13-26(3)28-12-17(21(30)22(31)20(28)23(27)32)19(29)8-6-15-5-7-16(24)11-18(15)25/h5,7,11-12,14,31H,4,6,8-10,13H2,1-3H3
InChIKeyZNTVJDRUXYULPU-UHFFFAOYSA-N
XLogP2.44
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 160890738
1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 159999564
N-[2-[7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]ethyl]-N-methylacetamide
CID 148971316
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 147646990
7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-2-(2-methoxyethyl)-3-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 158428990
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 159068803
7-[3-(2,4-difluorophenyl)propanoyl]-9-hydroxy-3-(2-hydroxyethyl)-2-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 149086587
(4R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-4-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 159612766
(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158338648
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-morpholin-4-ylethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 158340954
(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158042480
(5R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162139549

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 162170932) is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)OCCCN1CN(C)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.
What is the InChIKey of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is ZNTVJDRUXYULPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O5/c1-14(2)33-10-4-9-27-13-26(3)28-12-17(21(30)22(31)20(28)23(27)32)19(29)8-6-15-5-7-16(24)11-18(15)25/h5,7,11-12,14,31H,4,6,8-10,13H2,1-3H3.
What are the key properties of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 463.48 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 162170932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).