2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one

C28H29FN2O3 — CID 166189655

IUPAC2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccccc1Cc1ccccc1)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C28H29FN2O3/c1-21(34-26-14-6-5-11-23(26)19-22-9-3-2-4-10-22)27(32)30-15-8-16-31(18-17-30)28(33)24-12-7-13-25(29)20-24/h2-7,9-14,20-21H,8,15-19H2,1H3
InChIKeyDHFORFDGUNRAKV-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.56
Rot. Bonds6

About 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one

2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 166189655) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID166189655
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccccc1Cc1ccccc1)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C28H29FN2O3/c1-21(34-26-14-6-5-11-23(26)19-22-9-3-2-4-10-22)27(32)30-15-8-16-31(18-17-30)28(33)24-12-7-13-25(29)20-24/h2-7,9-14,20-21H,8,15-19H2,1H3
InChIKeyDHFORFDGUNRAKV-UHFFFAOYSA-N
XLogP4.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534702
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 166191419
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108546579
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119710608
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110352215
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 86926716
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 78898422

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 166189655) is 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one is CC(Oc1ccccc1Cc1ccccc1)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is DHFORFDGUNRAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-21(34-26-14-6-5-11-23(26)19-22-9-3-2-4-10-22)27(32)30-15-8-16-31(18-17-30)28(33)24-12-7-13-25(29)20-24/h2-7,9-14,20-21H,8,15-19H2,1H3.
What are the key properties of 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 460.55 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 166189655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).