2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid

C20H22F2N2O3 — CID 72862528

IUPAC2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(F)c(C(C(=O)O)N2CCCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22F2N2O3/c1-27-16-7-8-18(22)17(13-16)19(20(25)26)24-10-2-9-23(11-12-24)15-5-3-14(21)4-6-15/h3-8,13,19H,2,9-12H2,1H3,(H,25,26)
InChIKeyMMFQZQBXXVDQFK-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.31
Rot. Bonds5

About 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid

2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 72862528) has the molecular formula C20H22F2N2O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID72862528
Molecular FormulaC20H22F2N2O3
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(F)c(C(C(=O)O)N2CCCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22F2N2O3/c1-27-16-7-8-18(22)17(13-16)19(20(25)26)24-10-2-9-23(11-12-24)15-5-3-14(21)4-6-15/h3-8,13,19H,2,9-12H2,1H3,(H,25,26)
InChIKeyMMFQZQBXXVDQFK-UHFFFAOYSA-N
XLogP3.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
CID 97201464
methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate
CID 86879116
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
(2R)-2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid
CID 99973199
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 42652964
(2R)-2-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135183
(2R)-2-(7-methoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29136541
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid (CID 72862528) is 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid is COc1ccc(F)c(C(C(=O)O)N2CCCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is MMFQZQBXXVDQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3/c1-27-16-7-8-18(22)17(13-16)19(20(25)26)24-10-2-9-23(11-12-24)15-5-3-14(21)4-6-15/h3-8,13,19H,2,9-12H2,1H3,(H,25,26).
What are the key properties of 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid?
2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 376.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 72862528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).