4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide

C20H29FN4O3 — CID 53195119

IUPAC4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide
SMILESCOCCNC(=O)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C20H29FN4O3/c1-28-14-8-22-20(27)24-10-2-9-23(12-13-24)18-7-11-25(19(18)26)15-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,27)
InChIKeyQRAOXOPMNDLFPD-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.29
Rot. Bonds6

About 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide

4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide (PubChem CID 53195119) has the molecular formula C20H29FN4O3 and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide
PubChem CID53195119
Molecular FormulaC20H29FN4O3
Molecular Weight392.48 g/mol
Exact Mass392.22
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide
SMILESCOCCNC(=O)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C20H29FN4O3/c1-28-14-8-22-20(27)24-10-2-9-23(12-13-24)18-7-11-25(19(18)26)15-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,27)
InChIKeyQRAOXOPMNDLFPD-UHFFFAOYSA-N
XLogP1.29
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide (CID 53195119) is 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide is COCCNC(=O)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QRAOXOPMNDLFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O3/c1-28-14-8-22-20(27)24-10-2-9-23(12-13-24)18-7-11-25(19(18)26)15-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3,(H,22,27).
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide?
4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 53195119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).