methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C21H24F3N3O4 — CID 118754884

IUPACmethyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CCCC(F)(F)F)CC2
InChIInChI=1S/C21H24F3N3O4/c1-30-20(29)19-16-5-9-26(8-3-6-21(22,23)24)10-11-27(16)18(28)12-17(19)31-14-15-4-2-7-25-13-15/h2,4,7,12-13H,3,5-6,8-11,14H2,1H3
InChIKeyVGIWNNHJTKWMTH-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.81
Rot. Bonds7

About methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 118754884) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID118754884
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Namemethyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CCCC(F)(F)F)CC2
InChIInChI=1S/C21H24F3N3O4/c1-30-20(29)19-16-5-9-26(8-3-6-21(22,23)24)10-11-27(16)18(28)12-17(19)31-14-15-4-2-7-25-13-15/h2,4,7,12-13H,3,5-6,8-11,14H2,1H3
InChIKeyVGIWNNHJTKWMTH-UHFFFAOYSA-N
XLogP2.81
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 118754884) is methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CCCC(F)(F)F)CC2.
What is the InChIKey of methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is VGIWNNHJTKWMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-30-20(29)19-16-5-9-26(8-3-6-21(22,23)24)10-11-27(16)18(28)12-17(19)31-14-15-4-2-7-25-13-15/h2,4,7,12-13H,3,5-6,8-11,14H2,1H3.
What are the key properties of methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 439.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-9-(pyridin-3-ylmethoxy)-3-(4,4,4-trifluorobutyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 118754884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).