[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate

C24H29FN2O5 — CID 174623527

IUPAC[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(C(=O)N2CCN(OC(=O)C(C)(C)C)CC2)c1C
InChIInChI=1S/C24H29FN2O5/c1-15-17(13-20(28)31-5)12-16-6-7-18(25)14-19(16)21(15)22(29)26-8-10-27(11-9-26)32-23(30)24(2,3)4/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyYNHOCNTZIJEIAO-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.26
Rot. Bonds4

About [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174623527) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174623527
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(C(=O)N2CCN(OC(=O)C(C)(C)C)CC2)c1C
InChIInChI=1S/C24H29FN2O5/c1-15-17(13-20(28)31-5)12-16-6-7-18(25)14-19(16)21(15)22(29)26-8-10-27(11-9-26)32-23(30)24(2,3)4/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyYNHOCNTZIJEIAO-UHFFFAOYSA-N
XLogP3.26
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174623527) is [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate is COC(=O)Cc1cc2ccc(F)cc2c(C(=O)N2CCN(OC(=O)C(C)(C)C)CC2)c1C.
What is the InChIKey of [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is YNHOCNTZIJEIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-15-17(13-20(28)31-5)12-16-6-7-18(25)14-19(16)21(15)22(29)26-8-10-27(11-9-26)32-23(30)24(2,3)4/h6-7,12,14H,8-11,13H2,1-5H3.
What are the key properties of [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 444.50 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174623527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).