3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one

C24H31FN2O2 — CID 110253003

IUPAC3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCC1CN(CCc2ccccc2)CCN(C(=O)CCc2ccc(F)cc2)C1
InChIInChI=1S/C24H31FN2O2/c1-29-19-22-17-26(14-13-20-5-3-2-4-6-20)15-16-27(18-22)24(28)12-9-21-7-10-23(25)11-8-21/h2-8,10-11,22H,9,12-19H2,1H3
InChIKeyRATNJEMWQWGENX-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.41
Rot. Bonds8

About 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110253003) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110253003
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCC1CN(CCc2ccccc2)CCN(C(=O)CCc2ccc(F)cc2)C1
InChIInChI=1S/C24H31FN2O2/c1-29-19-22-17-26(14-13-20-5-3-2-4-6-20)15-16-27(18-22)24(28)12-9-21-7-10-23(25)11-8-21/h2-8,10-11,22H,9,12-19H2,1H3
InChIKeyRATNJEMWQWGENX-UHFFFAOYSA-N
XLogP3.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815509
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
2-[1-[3-(4-fluorophenyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604563
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585
3-(4-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629087
1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110252960
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one (CID 110253003) is 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one is COCC1CN(CCc2ccccc2)CCN(C(=O)CCc2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RATNJEMWQWGENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-29-19-22-17-26(14-13-20-5-3-2-4-6-20)15-16-27(18-22)24(28)12-9-21-7-10-23(25)11-8-21/h2-8,10-11,22H,9,12-19H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 398.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[6-(methoxymethyl)-4-(2-phenylethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110253003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).