1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide

C18H22N2O4 — CID 51079964

IUPAC1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)NCCN2CCCCCC2=O)Cc2ccccc21
InChIInChI=1S/C18H22N2O4/c21-16-8-2-1-5-10-20(16)11-9-19-17(22)15-12-13-6-3-4-7-14(13)18(23)24-15/h3-4,6-7,15H,1-2,5,8-12H2,(H,19,22)
InChIKeySRACDTSPKOGXQA-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.29
Rot. Bonds4

About 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide

1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 51079964) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID51079964
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)NCCN2CCCCCC2=O)Cc2ccccc21
InChIInChI=1S/C18H22N2O4/c21-16-8-2-1-5-10-20(16)11-9-19-17(22)15-12-13-6-3-4-7-14(13)18(23)24-15/h3-4,6-7,15H,1-2,5,8-12H2,(H,19,22)
InChIKeySRACDTSPKOGXQA-UHFFFAOYSA-N
XLogP1.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide (CID 51079964) is 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)NCCN2CCCCCC2=O)Cc2ccccc21.
What is the InChIKey of 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is SRACDTSPKOGXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-16-8-2-1-5-10-20(16)11-9-19-17(22)15-12-13-6-3-4-7-14(13)18(23)24-15/h3-4,6-7,15H,1-2,5,8-12H2,(H,19,22).
What are the key properties of 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide?
1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 330.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 51079964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).