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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Related Compounds

CID 4204383
CID 4204383
CID 4205522
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CID 644996
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CID 4069380
CID 4069380
CID 24761159
CID 24761159
CID 5308272
CID 5308272
CID 45360919
CID 45360919
CID 653313
CID 653313
CID 3219616
CID 3219616
CID 6625049
CID 6625049
CID 24818906
CID 24818906
CID 71463305
CID 71463305

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).