methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate

C22H26FN3O3 — CID 56878939

IUPACmethyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C22H26FN3O3/c1-15(2)19-14-25(21-18(22(28)29-3)5-4-11-24-21)12-10-20(27)26(19)13-16-6-8-17(23)9-7-16/h4-9,11,15,19H,10,12-14H2,1-3H3
InChIKeyLGBKXTHUNYGTRI-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate

methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 56878939) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID56878939
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Namemethyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C22H26FN3O3/c1-15(2)19-14-25(21-18(22(28)29-3)5-4-11-24-21)12-10-20(27)26(19)13-16-6-8-17(23)9-7-16/h4-9,11,15,19H,10,12-14H2,1-3H3
InChIKeyLGBKXTHUNYGTRI-UHFFFAOYSA-N
XLogP3.27
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 56878939) is methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is LGBKXTHUNYGTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-15(2)19-14-25(21-18(22(28)29-3)5-4-11-24-21)12-10-20(27)26(19)13-16-6-8-17(23)9-7-16/h4-9,11,15,19H,10,12-14H2,1-3H3.
What are the key properties of methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate?
methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56878939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).