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

C20H31FN2O2 — CID 56914576

IUPAC3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C20H31FN2O2/c1-4-25-13-10-20(24)23-12-5-11-22(19(15-23)16(2)3)14-17-6-8-18(21)9-7-17/h6-9,16,19H,4-5,10-15H2,1-3H3
InChIKeyICCYTXNMXMECHG-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.31
Rot. Bonds7

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

3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 56914576) has the molecular formula C20H31FN2O2 and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one
PubChem CID56914576
Molecular FormulaC20H31FN2O2
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Name3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C20H31FN2O2/c1-4-25-13-10-20(24)23-12-5-11-22(19(15-23)16(2)3)14-17-6-8-18(21)9-7-17/h6-9,16,19H,4-5,10-15H2,1-3H3
InChIKeyICCYTXNMXMECHG-UHFFFAOYSA-N
XLogP3.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.31
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 3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one (CID 56914576) is 3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one is CCOCCC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of 3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ICCYTXNMXMECHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O2/c1-4-25-13-10-20(24)23-12-5-11-22(19(15-23)16(2)3)14-17-6-8-18(21)9-7-17/h6-9,16,19H,4-5,10-15H2,1-3H3.
What are the key properties of 3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one?
3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 350.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 56914576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).