4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid

C20H21FN2O5 — CID 67369572

IUPAC4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(C(=O)N2CCN(C(=O)O)CC2)c1C
InChIInChI=1S/C20H21FN2O5/c1-12-14(10-17(24)28-2)9-13-3-4-15(21)11-16(13)18(12)19(25)22-5-7-23(8-6-22)20(26)27/h3-4,9,11H,5-8,10H2,1-2H3,(H,26,27)
InChIKeyDIVPEYTZHQUQAY-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.44
Rot. Bonds3

About 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid

4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid (PubChem CID 67369572) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid
PubChem CID67369572
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(C(=O)N2CCN(C(=O)O)CC2)c1C
InChIInChI=1S/C20H21FN2O5/c1-12-14(10-17(24)28-2)9-13-3-4-15(21)11-16(13)18(12)19(25)22-5-7-23(8-6-22)20(26)27/h3-4,9,11H,5-8,10H2,1-2H3,(H,26,27)
InChIKeyDIVPEYTZHQUQAY-UHFFFAOYSA-N
XLogP2.44
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326736
[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174623527
7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carboxylic acid
CID 59326734
2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 59326716
2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid
CID 143993130
2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid
CID 59326709
2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 59326741
methyl 2-[6-fluoro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetate
CID 86695019
methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate
CID 59350813
methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate
CID 143993118
methyl 2-[4-[4-(3,5-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86694974
methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate
CID 59350850

Frequently Asked Questions

What is the IUPAC name of 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid (CID 67369572) is 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid is COC(=O)Cc1cc2ccc(F)cc2c(C(=O)N2CCN(C(=O)O)CC2)c1C.
What is the InChIKey of 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is DIVPEYTZHQUQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-12-14(10-17(24)28-2)9-13-3-4-15(21)11-16(13)18(12)19(25)22-5-7-23(8-6-22)20(26)27/h3-4,9,11H,5-8,10H2,1-2H3,(H,26,27).
What are the key properties of 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid?
4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67369572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).