6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide

C19H27N5O2 — CID 121499248

IUPAC6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide
SMILESCN(C)CC1COCCN(C(=O)NCc2ccccc2-n2cccn2)C1
InChIInChI=1S/C19H27N5O2/c1-22(2)13-16-14-23(10-11-26-15-16)19(25)20-12-17-6-3-4-7-18(17)24-9-5-8-21-24/h3-9,16H,10-15H2,1-2H3,(H,20,25)
InChIKeyUCBXLHIUDBYMPE-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.59
Rot. Bonds5

About 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide

6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide (PubChem CID 121499248) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide
PubChem CID121499248
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide
SMILESCN(C)CC1COCCN(C(=O)NCc2ccccc2-n2cccn2)C1
InChIInChI=1S/C19H27N5O2/c1-22(2)13-16-14-23(10-11-26-15-16)19(25)20-12-17-6-3-4-7-18(17)24-9-5-8-21-24/h3-9,16H,10-15H2,1-2H3,(H,20,25)
InChIKeyUCBXLHIUDBYMPE-UHFFFAOYSA-N
XLogP1.59
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide (CID 121499248) is 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide is CN(C)CC1COCCN(C(=O)NCc2ccccc2-n2cccn2)C1.
What is the InChIKey of 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is UCBXLHIUDBYMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-22(2)13-16-14-23(10-11-26-15-16)19(25)20-12-17-6-3-4-7-18(17)24-9-5-8-21-24/h3-9,16H,10-15H2,1-2H3,(H,20,25).
What are the key properties of 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide?
6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-N-[(2-pyrazol-1-ylphenyl)methyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 121499248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).