[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate

C18H19NO5 — CID 2433745

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C18H19NO5/c20-14-11-16(24-15-8-4-3-7-13(14)15)18(22)23-12-17(21)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10,12H2
InChIKeyPAUKXKCZIRMTJU-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.35
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 2433745) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID2433745
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C18H19NO5/c20-14-11-16(24-15-8-4-3-7-13(14)15)18(22)23-12-17(21)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10,12H2
InChIKeyPAUKXKCZIRMTJU-UHFFFAOYSA-N
XLogP2.35
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541005
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397085
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4148985
cyclohexylmethyl 4-oxochromene-2-carboxylate
CID 769492
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 46788299
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7968395
2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate
CID 2645963
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728854
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4839115
[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 2433745) is [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate is O=C(OCC(=O)N1CCCCCC1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is PAUKXKCZIRMTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c20-14-11-16(24-15-8-4-3-7-13(14)15)18(22)23-12-17(21)19-9-5-1-2-6-10-19/h3-4,7-8,11H,1-2,5-6,9-10,12H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2433745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).