ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate

C17H22FNO3 — CID 46948205

IUPACethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C17H22FNO3/c1-3-22-17(21)13-5-4-9-19(10-8-13)16(20)14-6-7-15(18)12(2)11-14/h6-7,11,13H,3-5,8-10H2,1-2H3
InChIKeyCBBIYNMKYARZPO-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.94
Rot. Bonds3

About ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate

ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate (PubChem CID 46948205) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate
PubChem CID46948205
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nameethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C17H22FNO3/c1-3-22-17(21)13-5-4-9-19(10-8-13)16(20)14-6-7-15(18)12(2)11-14/h6-7,11,13H,3-5,8-10H2,1-2H3
InChIKeyCBBIYNMKYARZPO-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate (CID 46948205) is ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(F)c(C)c2)CC1.
What is the InChIKey of ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate?
The InChIKey is CBBIYNMKYARZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-3-22-17(21)13-5-4-9-19(10-8-13)16(20)14-6-7-15(18)12(2)11-14/h6-7,11,13H,3-5,8-10H2,1-2H3.
What are the key properties of ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate?
ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate is sourced from PubChem (CID 46948205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).