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

C25H24F3N3O4 — CID 28685027

IUPACmethyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C25H24F3N3O4/c1-34-24(33)23-20-8-10-30(15-17-5-4-6-18(13-17)25(26,27)28)11-12-31(20)22(32)14-21(23)35-16-19-7-2-3-9-29-19/h2-7,9,13-14H,8,10-12,15-16H2,1H3
InChIKeyCCOIOYDOXCTQAP-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.69
Rot. Bonds6

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

methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 28685027) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID28685027
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Namemethyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C25H24F3N3O4/c1-34-24(33)23-20-8-10-30(15-17-5-4-6-18(13-17)25(26,27)28)11-12-31(20)22(32)14-21(23)35-16-19-7-2-3-9-29-19/h2-7,9,13-14H,8,10-12,15-16H2,1H3
InChIKeyCCOIOYDOXCTQAP-UHFFFAOYSA-N
XLogP3.69
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-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-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 28685027) is methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is CCOIOYDOXCTQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-34-24(33)23-20-8-10-30(15-17-5-4-6-18(13-17)25(26,27)28)11-12-31(20)22(32)14-21(23)35-16-19-7-2-3-9-29-19/h2-7,9,13-14H,8,10-12,15-16H2,1H3.
What are the key properties of methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 487.48 g/mol, XLogP of 3.69, 6 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-2-ylmethoxy)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 28685027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).