1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C20H29FN2O3 — CID 56886865

IUPAC1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCOCCC(=O)N1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C20H29FN2O3/c1-4-26-12-10-19(24)22-11-9-20(25)23(18(14-22)15(2)3)13-16-5-7-17(21)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3
InChIKeyZDJGXNCJBZWCRN-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.84
Rot. Bonds7

About 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56886865) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56886865
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCOCCC(=O)N1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C20H29FN2O3/c1-4-26-12-10-19(24)22-11-9-20(25)23(18(14-22)15(2)3)13-16-5-7-17(21)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3
InChIKeyZDJGXNCJBZWCRN-UHFFFAOYSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56886865) is 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CCOCCC(=O)N1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is ZDJGXNCJBZWCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-4-26-12-10-19(24)22-11-9-20(25)23(18(14-22)15(2)3)13-16-5-7-17(21)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3.
What are the key properties of 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 364.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56886865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).