N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide

C21H28N4O2 — CID 167951101

IUPACN-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
SMILESCN(C)c1cc(CNC(=O)N2CCCOC3CCCC32)c2ccccc2n1
InChIInChI=1S/C21H28N4O2/c1-24(2)20-13-15(16-7-3-4-8-17(16)23-20)14-22-21(26)25-11-6-12-27-19-10-5-9-18(19)25/h3-4,7-8,13,18-19H,5-6,9-12,14H2,1-2H3,(H,22,26)
InChIKeyYDTZNENPQNCXOD-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.15
Rot. Bonds3

About N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide

N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide (PubChem CID 167951101) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
PubChem CID167951101
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
SMILESCN(C)c1cc(CNC(=O)N2CCCOC3CCCC32)c2ccccc2n1
InChIInChI=1S/C21H28N4O2/c1-24(2)20-13-15(16-7-3-4-8-17(16)23-20)14-22-21(26)25-11-6-12-27-19-10-5-9-18(19)25/h3-4,7-8,13,18-19H,5-6,9-12,14H2,1-2H3,(H,22,26)
InChIKeyYDTZNENPQNCXOD-UHFFFAOYSA-N
XLogP3.15
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide (CID 167951101) is N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide is CN(C)c1cc(CNC(=O)N2CCCOC3CCCC32)c2ccccc2n1.
What is the InChIKey of N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide?
The InChIKey is YDTZNENPQNCXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24(2)20-13-15(16-7-3-4-8-17(16)23-20)14-22-21(26)25-11-6-12-27-19-10-5-9-18(19)25/h3-4,7-8,13,18-19H,5-6,9-12,14H2,1-2H3,(H,22,26).
What are the key properties of N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide?
N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)quinolin-4-yl]methyl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 167951101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).