N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide

C18H19N5O3 — CID 167960160

IUPACN-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
SMILESCON(C(=O)c1cn2cnnc2cn1)C1CCCOc2ccc(C)cc21
InChIInChI=1S/C18H19N5O3/c1-12-5-6-16-13(8-12)15(4-3-7-26-16)23(25-2)18(24)14-10-22-11-20-21-17(22)9-19-14/h5-6,8-11,15H,3-4,7H2,1-2H3
InChIKeyFIWCJKWMJBLJRQ-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.35
Rot. Bonds3

About N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide

N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide (PubChem CID 167960160) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
PubChem CID167960160
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
SMILESCON(C(=O)c1cn2cnnc2cn1)C1CCCOc2ccc(C)cc21
InChIInChI=1S/C18H19N5O3/c1-12-5-6-16-13(8-12)15(4-3-7-26-16)23(25-2)18(24)14-10-22-11-20-21-17(22)9-19-14/h5-6,8-11,15H,3-4,7H2,1-2H3
InChIKeyFIWCJKWMJBLJRQ-UHFFFAOYSA-N
XLogP2.35
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide with MolForge

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Related Compounds

[(4R)-6-methyl-3,4-dihydro-2H-chromen-4-yl] acetate
CID 102427933
5-methyl-2-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-3-amine
CID 82245601
N-methoxy-N-(oxan-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 100749011
4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid
CID 110481780
(4R)-6-methyl-4-propan-2-yl-3,4-dihydro-2H-chromene
CID 167327532
5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine;ethane
CID 143826176
N-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 81482054
2-(3,4-dimethoxyphenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 108734105
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 70784422
1-[(3R)-3-[[(5R)-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 97233397
2-chloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108734122
(3-benzyl-3-methylazetidin-1-yl)-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone
CID 154869578

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
The IUPAC name of N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide (CID 167960160) is N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
The canonical SMILES for N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide is CON(C(=O)c1cn2cnnc2cn1)C1CCCOc2ccc(C)cc21.
What is the InChIKey of N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
The InChIKey is FIWCJKWMJBLJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-12-5-6-16-13(8-12)15(4-3-7-26-16)23(25-2)18(24)14-10-22-11-20-21-17(22)9-19-14/h5-6,8-11,15H,3-4,7H2,1-2H3.
What are the key properties of N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide is sourced from PubChem (CID 167960160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).