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

C20H22F2N2O2 — CID 86879116

IUPACmethyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)C(c1ccc(F)cc1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F2N2O2/c1-26-20(25)19(15-3-5-16(21)6-4-15)24-12-2-11-23(13-14-24)18-9-7-17(22)8-10-18/h3-10,19H,2,11-14H2,1H3
InChIKeyHUFIPRIKFMZWOC-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.39
Rot. Bonds4

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

methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate (PubChem CID 86879116) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate
PubChem CID86879116
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Namemethyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)C(c1ccc(F)cc1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F2N2O2/c1-26-20(25)19(15-3-5-16(21)6-4-15)24-12-2-11-23(13-14-24)18-9-7-17(22)8-10-18/h3-10,19H,2,11-14H2,1H3
InChIKeyHUFIPRIKFMZWOC-UHFFFAOYSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate bromide
CID 43831496
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
CID 79413715
methyl (2R)-2-(4-ethylsulfonylpiperazin-1-yl)-2-(4-fluorophenyl)acetate
CID 95280387
methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 31540480
methyl 2-(4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetate
CID 111750143
2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 72862528
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
2-(4-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82114619
methyl (2S)-2-(4-ethoxypiperidin-1-yl)-2-(4-fluorophenyl)acetate
CID 95276178

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate (CID 86879116) is methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate is COC(=O)C(c1ccc(F)cc1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate?
The InChIKey is HUFIPRIKFMZWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c1-26-20(25)19(15-3-5-16(21)6-4-15)24-12-2-11-23(13-14-24)18-9-7-17(22)8-10-18/h3-10,19H,2,11-14H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate?
methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate has a molecular weight of 360.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 86879116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).