N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C20H27N3O2 — CID 72863180

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)C1CCOc2ccccc2C1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)15-9-10-25-17-8-6-5-7-14(17)11-15/h5-8,12,15H,9-11,13H2,1-4H3,(H,21,22)
InChIKeyUBCULKGZHJRSGF-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.31
Rot. Bonds3

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 72863180) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID72863180
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)C1CCOc2ccccc2C1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)15-9-10-25-17-8-6-5-7-14(17)11-15/h5-8,12,15H,9-11,13H2,1-4H3,(H,21,22)
InChIKeyUBCULKGZHJRSGF-UHFFFAOYSA-N
XLogP3.31
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 72863180) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)C1CCOc2ccccc2C1.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is UBCULKGZHJRSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)15-9-10-25-17-8-6-5-7-14(17)11-15/h5-8,12,15H,9-11,13H2,1-4H3,(H,21,22).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 72863180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).