6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C22H24N4O2 — CID 134806921

IUPAC6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1ccccc1CN1CCc2nc(C(=O)NCc3ccncc3)oc2CC1
InChIInChI=1S/C22H24N4O2/c1-16-4-2-3-5-18(16)15-26-12-8-19-20(9-13-26)28-22(25-19)21(27)24-14-17-6-10-23-11-7-17/h2-7,10-11H,8-9,12-15H2,1H3,(H,24,27)
InChIKeyZFTCBUBGAHYOQL-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.91
Rot. Bonds5

About 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806921) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806921
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1ccccc1CN1CCc2nc(C(=O)NCc3ccncc3)oc2CC1
InChIInChI=1S/C22H24N4O2/c1-16-4-2-3-5-18(16)15-26-12-8-19-20(9-13-26)28-22(25-19)21(27)24-14-17-6-10-23-11-7-17/h2-7,10-11H,8-9,12-15H2,1H3,(H,24,27)
InChIKeyZFTCBUBGAHYOQL-UHFFFAOYSA-N
XLogP2.91
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805179
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(2-methyl-1,3-oxazol-4-yl)ethanone
CID 155519717
6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806205
6-[(2,3-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806557
N-[(3-fluorophenyl)methyl]-6-(3-phenylpropyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806889
N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807991
6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808604
6-[(2,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808623
N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134809285
6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805899
5-acetyl-N-(2-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442825
5-[2-(dimethylamino)acetyl]-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97525786

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806921) is 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is Cc1ccccc1CN1CCc2nc(C(=O)NCc3ccncc3)oc2CC1.
What is the InChIKey of 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is ZFTCBUBGAHYOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-4-2-3-5-18(16)15-26-12-8-19-20(9-13-26)28-22(25-19)21(27)24-14-17-6-10-23-11-7-17/h2-7,10-11H,8-9,12-15H2,1H3,(H,24,27).
What are the key properties of 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).