N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide

C20H20N4O2 — CID 72845601

IUPACN-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCC1CCOc2ccccc2C1)c1ccccc1-n1cncn1
InChIInChI=1S/C20H20N4O2/c25-20(17-6-2-3-7-18(17)24-14-21-13-23-24)22-12-15-9-10-26-19-8-4-1-5-16(19)11-15/h1-8,13-15H,9-12H2,(H,22,25)
InChIKeyKKJSQJKKCWKALT-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.64
Rot. Bonds4

About N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide

N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide (PubChem CID 72845601) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
PubChem CID72845601
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCC1CCOc2ccccc2C1)c1ccccc1-n1cncn1
InChIInChI=1S/C20H20N4O2/c25-20(17-6-2-3-7-18(17)24-14-21-13-23-24)22-12-15-9-10-26-19-8-4-1-5-16(19)11-15/h1-8,13-15H,9-12H2,(H,22,25)
InChIKeyKKJSQJKKCWKALT-UHFFFAOYSA-N
XLogP2.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-(1,2,4-triazol-1-yl)benzamide
CID 95214370
1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
CID 97207350
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 97188851
5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 118780035
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 72916975
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 72928083
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 118790782
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide (CID 72845601) is N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide is O=C(NCC1CCOc2ccccc2C1)c1ccccc1-n1cncn1.
What is the InChIKey of N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is KKJSQJKKCWKALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(17-6-2-3-7-18(17)24-14-21-13-23-24)22-12-15-9-10-26-19-8-4-1-5-16(19)11-15/h1-8,13-15H,9-12H2,(H,22,25).
What are the key properties of N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide?
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 348.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 72845601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).