methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C25H25F2N3O4 — CID 29213045

IUPACmethyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(Cc1c(F)cccc1F)CC2
InChIInChI=1S/C25H25F2N3O4/c1-33-25(32)24-21-8-11-29(16-18-19(26)6-4-7-20(18)27)12-13-30(21)23(31)15-22(24)34-14-9-17-5-2-3-10-28-17/h2-7,10,15H,8-9,11-14,16H2,1H3
InChIKeyLFPSCLADSVZHNA-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.99
Rot. Bonds7

About methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 29213045) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID29213045
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Namemethyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(Cc1c(F)cccc1F)CC2
InChIInChI=1S/C25H25F2N3O4/c1-33-25(32)24-21-8-11-29(16-18-19(26)6-4-7-20(18)27)12-13-30(21)23(31)15-22(24)34-14-9-17-5-2-3-10-28-17/h2-7,10,15H,8-9,11-14,16H2,1H3
InChIKeyLFPSCLADSVZHNA-UHFFFAOYSA-N
XLogP2.99
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 3-(1,3-benzothiazol-2-ylmethyl)-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26400299
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 29150499
methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28697352
methyl 3-(3,4-dimethoxybenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42171164
methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(2-thiophen-3-ylacetyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42449704
methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(oxolane-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45218569
methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(3R)-oxolane-3-carbonyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26317666
methyl 3-[[3-(2-hydroxyethoxy)phenyl]methyl]-7-oxo-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28956743
methyl 3-[2-(2-chlorophenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26350284
methyl 3-(2-cyclohexylacetyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26281405
methyl 3-ethyl-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118757687
methyl 3-[(4-acetamidophenyl)methyl]-7-oxo-9-(2-thiophen-3-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 25296208

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 29213045) is methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(Cc1c(F)cccc1F)CC2.
What is the InChIKey of methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is LFPSCLADSVZHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-33-25(32)24-21-8-11-29(16-18-19(26)6-4-7-20(18)27)12-13-30(21)23(31)15-22(24)34-14-9-17-5-2-3-10-28-17/h2-7,10,15H,8-9,11-14,16H2,1H3.
What are the key properties of methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-difluorophenyl)methyl]-7-oxo-9-(2-pyridin-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 29213045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).