methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate

C16H22F2N2O3 — CID 111916316

IUPACmethyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(CC(O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H22F2N2O3/c1-23-16(22)11-20-6-2-5-19(7-8-20)10-15(21)13-4-3-12(17)9-14(13)18/h3-4,9,15,21H,2,5-8,10-11H2,1H3
InChIKeyIPKFNCCDTHEUFC-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.18
Rot. Bonds5

About methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate

methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate (PubChem CID 111916316) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate
PubChem CID111916316
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Namemethyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(CC(O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H22F2N2O3/c1-23-16(22)11-20-6-2-5-19(7-8-20)10-15(21)13-4-3-12(17)9-14(13)18/h3-4,9,15,21H,2,5-8,10-11H2,1H3
InChIKeyIPKFNCCDTHEUFC-UHFFFAOYSA-N
XLogP1.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methoxyethanone
CID 110898010
1-(2,4-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanol
CID 110898547
(1R)-1-(2,4-difluorophenyl)-2-[4-(2,6-difluorophenyl)piperazin-1-yl]ethanol
CID 166370843
N-ethyl-2-[4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazin-1-yl]acetamide
CID 111564930
1-(2,4-difluorophenyl)-2-[4-(ethoxymethyl)piperidin-1-yl]ethanol
CID 111122492
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
CID 125497588
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
2-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110889740
methyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 60732940
2-(4-ethyl-1,4-diazepan-1-yl)-1-(2-fluorophenyl)ethanol
CID 111102980
(1R)-1-(2,4-difluorophenyl)-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanol
CID 95142745
methyl 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
CID 116860455

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate (CID 111916316) is methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate is COC(=O)CN1CCCN(CC(O)c2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is IPKFNCCDTHEUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-23-16(22)11-20-6-2-5-19(7-8-20)10-15(21)13-4-3-12(17)9-14(13)18/h3-4,9,15,21H,2,5-8,10-11H2,1H3.
What are the key properties of methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate?
methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 328.36 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 111916316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).