2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide

C18H29N3O2 — CID 91909503

IUPAC2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide
SMILESO=C(CN1CCCCCC1)NCC12CCCC=C1NC(=O)CC2
InChIInChI=1S/C18H29N3O2/c22-16-8-10-18(9-4-3-7-15(18)20-16)14-19-17(23)13-21-11-5-1-2-6-12-21/h7H,1-6,8-14H2,(H,19,23)(H,20,22)
InChIKeyRWFBSHLGBUHPGT-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.94
Rot. Bonds4

About 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide

2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide (PubChem CID 91909503) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide
PubChem CID91909503
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide
SMILESO=C(CN1CCCCCC1)NCC12CCCC=C1NC(=O)CC2
InChIInChI=1S/C18H29N3O2/c22-16-8-10-18(9-4-3-7-15(18)20-16)14-19-17(23)13-21-11-5-1-2-6-12-21/h7H,1-6,8-14H2,(H,19,23)(H,20,22)
InChIKeyRWFBSHLGBUHPGT-UHFFFAOYSA-N
XLogP1.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide (CID 91909503) is 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide is O=C(CN1CCCCCC1)NCC12CCCC=C1NC(=O)CC2.
What is the InChIKey of 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide?
The InChIKey is RWFBSHLGBUHPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c22-16-8-10-18(9-4-3-7-15(18)20-16)14-19-17(23)13-21-11-5-1-2-6-12-21/h7H,1-6,8-14H2,(H,19,23)(H,20,22).
What are the key properties of 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide?
2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide has a molecular weight of 319.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(2-oxo-1,3,4,5,6,7-hexahydroquinolin-4a-yl)methyl]acetamide is sourced from PubChem (CID 91909503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).