1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone

C21H32FN3O2 — CID 70718975

IUPAC1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone
SMILESCC(C)N1CCOC(CC(=O)N2CCCN(Cc3ccccc3F)CC2)C1
InChIInChI=1S/C21H32FN3O2/c1-17(2)25-12-13-27-19(16-25)14-21(26)24-9-5-8-23(10-11-24)15-18-6-3-4-7-20(18)22/h3-4,6-7,17,19H,5,8-16H2,1-2H3
InChIKeyUHDWZFOZOZVMLC-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.36
Rot. Bonds5

About 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone (PubChem CID 70718975) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone
PubChem CID70718975
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Name1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone
SMILESCC(C)N1CCOC(CC(=O)N2CCCN(Cc3ccccc3F)CC2)C1
InChIInChI=1S/C21H32FN3O2/c1-17(2)25-12-13-27-19(16-25)14-21(26)24-9-5-8-23(10-11-24)15-18-6-3-4-7-20(18)22/h3-4,6-7,17,19H,5,8-16H2,1-2H3
InChIKeyUHDWZFOZOZVMLC-UHFFFAOYSA-N
XLogP2.36
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone with MolForge

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Related Compounds

1-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110608652
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 125175375
2-(2-fluorophenyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine
CID 64534692
1-[4-(2-methylphenoxy)piperidin-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone
CID 70772622
1-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 63846661
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 52525464
1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 70723716
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56808778
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
[4-[(2-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 79832856
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 51074617

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone (CID 70718975) is 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone is CC(C)N1CCOC(CC(=O)N2CCCN(Cc3ccccc3F)CC2)C1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone?
The InChIKey is UHDWZFOZOZVMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-17(2)25-12-13-27-19(16-25)14-21(26)24-9-5-8-23(10-11-24)15-18-6-3-4-7-20(18)22/h3-4,6-7,17,19H,5,8-16H2,1-2H3.
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone?
1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone has a molecular weight of 377.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylmorpholin-2-yl)ethanone is sourced from PubChem (CID 70718975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).