cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C20H25FN2O4 — CID 122065727

IUPACcis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2O4/c1-20(2)16(17(20)19(26)27)18(25)23-8-4-7-22(9-10-23)15(24)12-13-5-3-6-14(21)11-13/h3,5-6,11,16-17H,4,7-10,12H2,1-2H3,(H,26,27)/t16-,17+/m1/s1
InChIKeyPOEUBAYDDBDZGZ-SJORKVTESA-N
MW376.43 g/mol
LogP1.79
Rot. Bonds4

About cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065727) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065727
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Namecis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2O4/c1-20(2)16(17(20)19(26)27)18(25)23-8-4-7-22(9-10-23)15(24)12-13-5-3-6-14(21)11-13/h3,5-6,11,16-17H,4,7-10,12H2,1-2H3,(H,26,27)/t16-,17+/m1/s1
InChIKeyPOEUBAYDDBDZGZ-SJORKVTESA-N
XLogP1.79
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119182737
5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809733
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride
CID 119754789
(2S)-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one
CID 124609292
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113081269
2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 71979323
2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 120667940

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065727) is cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is POEUBAYDDBDZGZ-SJORKVTESA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-20(2)16(17(20)19(26)27)18(25)23-8-4-7-22(9-10-23)15(24)12-13-5-3-6-14(21)11-13/h3,5-6,11,16-17H,4,7-10,12H2,1-2H3,(H,26,27)/t16-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).