2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide

C20H19N3O2 — CID 166336751

IUPAC2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide
SMILESCc1ccc2cc(C(=O)Nc3ccc4c(c3)CNCCO4)ccc2n1
InChIInChI=1S/C20H19N3O2/c1-13-2-3-14-10-15(4-6-18(14)22-13)20(24)23-17-5-7-19-16(11-17)12-21-8-9-25-19/h2-7,10-11,21H,8-9,12H2,1H3,(H,23,24)
InChIKeyNRDRHWJCNUYBJY-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.28
Rot. Bonds2

About 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide

2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide (PubChem CID 166336751) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide
PubChem CID166336751
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide
SMILESCc1ccc2cc(C(=O)Nc3ccc4c(c3)CNCCO4)ccc2n1
InChIInChI=1S/C20H19N3O2/c1-13-2-3-14-10-15(4-6-18(14)22-13)20(24)23-17-5-7-19-16(11-17)12-21-8-9-25-19/h2-7,10-11,21H,8-9,12H2,1H3,(H,23,24)
InChIKeyNRDRHWJCNUYBJY-UHFFFAOYSA-N
XLogP3.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771
N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 91909393
N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid
CID 166178285
N-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)benzamide
CID 38558648
N-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)benzamide
CID 34441263
3-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylbenzamide
CID 79466753
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 46563844
N-(3,4-dihydro-2H-chromen-6-yl)-4-(dimethylamino)benzamide
CID 110744167
N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 167834075
N-(3,4-dihydro-2H-chromen-6-yl)-4-methoxybenzamide
CID 110726170
N-(3,4-dihydro-2H-chromen-6-yl)pyridine-4-carboxamide
CID 110726182
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide?
The IUPAC name of 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide (CID 166336751) is 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide.
What is the SMILES notation for 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide?
The canonical SMILES for 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide is Cc1ccc2cc(C(=O)Nc3ccc4c(c3)CNCCO4)ccc2n1.
What is the InChIKey of 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide?
The InChIKey is NRDRHWJCNUYBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13-2-3-14-10-15(4-6-18(14)22-13)20(24)23-17-5-7-19-16(11-17)12-21-8-9-25-19/h2-7,10-11,21H,8-9,12H2,1H3,(H,23,24).
What are the key properties of 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide?
2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide is sourced from PubChem (CID 166336751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).