N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide

C20H20N4O2 — CID 97188851

IUPACN-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NC[C@H]1CCOc2ccccc2C1)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C20H20N4O2/c25-20(17-5-3-6-18(11-17)24-13-22-23-14-24)21-12-15-8-9-26-19-7-2-1-4-16(19)10-15/h1-7,11,13-15H,8-10,12H2,(H,21,25)/t15-/m0/s1
InChIKeyQDTPXIQLWQKGOD-HNNXBMFYSA-N
MW348.41 g/mol
LogP2.64
Rot. Bonds4

About N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide

N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide (PubChem CID 97188851) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
PubChem CID97188851
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NC[C@H]1CCOc2ccccc2C1)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C20H20N4O2/c25-20(17-5-3-6-18(11-17)24-13-22-23-14-24)21-12-15-8-9-26-19-7-2-1-4-16(19)10-15/h1-7,11,13-15H,8-10,12H2,(H,21,25)/t15-/m0/s1
InChIKeyQDTPXIQLWQKGOD-HNNXBMFYSA-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

Analyze N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide with MolForge

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Related Compounds

N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)tetrazolo[1,5-a]pyridine-7-carboxamide
CID 72933735
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259
3-(2-amino-2-oxoethoxy)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
CID 72918967
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
CID 74242329
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
CID 97207350
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
2-ethyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-4-carboxamide
CID 72900967
N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 118765014
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 72845601
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
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

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide (CID 97188851) is N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide is O=C(NC[C@H]1CCOc2ccccc2C1)c1cccc(-n2cnnc2)c1.
What is the InChIKey of N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is QDTPXIQLWQKGOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(17-5-3-6-18(11-17)24-13-22-23-14-24)21-12-15-8-9-26-19-7-2-1-4-16(19)10-15/h1-7,11,13-15H,8-10,12H2,(H,21,25)/t15-/m0/s1.
What are the key properties of N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide?
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-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-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 97188851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).