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

C24H27FN2O6 — CID 26317666

IUPACmethyl 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
SMILESCOC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)[C@@H]1CCOC1)CC2
InChIInChI=1S/C24H27FN2O6/c1-31-24(30)22-19-6-9-26(23(29)17-7-12-32-15-17)10-11-27(19)21(28)14-20(22)33-13-8-16-4-2-3-5-18(16)25/h2-5,14,17H,6-13,15H2,1H3/t17-/m1/s1
InChIKeyDAUSIOKVRMBXRS-QGZVFWFLSA-N
MW458.49 g/mol
LogP1.82
Rot. Bonds6

About 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

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 (PubChem CID 26317666) has the molecular formula C24H27FN2O6 and a molecular weight of 458.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID26317666
Molecular FormulaC24H27FN2O6
Molecular Weight458.49 g/mol
Exact Mass458.19
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)[C@@H]1CCOC1)CC2
InChIInChI=1S/C24H27FN2O6/c1-31-24(30)22-19-6-9-26(23(29)17-7-12-32-15-17)10-11-27(19)21(28)14-20(22)33-13-8-16-4-2-3-5-18(16)25/h2-5,14,17H,6-13,15H2,1H3/t17-/m1/s1
InChIKeyDAUSIOKVRMBXRS-QGZVFWFLSA-N
XLogP1.82
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 3-(1-ethylpyrazole-4-carbonyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42407870
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 3-[(4R)-2,2-dimethyloxane-4-carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42169461
methyl 7-oxo-3-[(3R)-5-oxopyrrolidine-3-carbonyl]-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26329719
methyl 3-[2-(2-fluorophenyl)acetyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45250042
methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42367685
methyl 9-(2-morpholin-4-ylethoxy)-7-oxo-3-(spiro[2.4]heptane-2-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118755408
[4-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]-(oxolan-3-yl)methanone
CID 50846781
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-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42406699
methyl 7-oxo-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42485339

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)[C@@H]1CCOC1)CC2.
What is the InChIKey of 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?
The InChIKey is DAUSIOKVRMBXRS-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27FN2O6/c1-31-24(30)22-19-6-9-26(23(29)17-7-12-32-15-17)10-11-27(19)21(28)14-20(22)33-13-8-16-4-2-3-5-18(16)25/h2-5,14,17H,6-13,15H2,1H3/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.49 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26317666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).