N-tert-butyl-1,4-oxazepine-5-carboxamide

C10H14N2O2 — CID 69440521

IUPACN-tert-butyl-1,4-oxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1=NC=COC=C1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)12-9(13)8-4-6-14-7-5-11-8/h4-7H,1-3H3,(H,12,13)
InChIKeyPAAVKSPIHWCHPQ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.36
Rot. Bonds1

About N-tert-butyl-1,4-oxazepine-5-carboxamide

N-tert-butyl-1,4-oxazepine-5-carboxamide (PubChem CID 69440521) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is N-tert-butyl-1,4-oxazepine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1,4-oxazepine-5-carboxamide
PubChem CID69440521
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC NameN-tert-butyl-1,4-oxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1=NC=COC=C1
InChIInChI=1S/C10H14N2O2/c1-10(2,3)12-9(13)8-4-6-14-7-5-11-8/h4-7H,1-3H3,(H,12,13)
InChIKeyPAAVKSPIHWCHPQ-UHFFFAOYSA-N
XLogP1.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1,4-oxazepine-5-carboxamide?
The IUPAC name of N-tert-butyl-1,4-oxazepine-5-carboxamide (CID 69440521) is N-tert-butyl-1,4-oxazepine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-1,4-oxazepine-5-carboxamide?
The canonical SMILES for N-tert-butyl-1,4-oxazepine-5-carboxamide is CC(C)(C)NC(=O)C1=NC=COC=C1.
What is the InChIKey of N-tert-butyl-1,4-oxazepine-5-carboxamide?
The InChIKey is PAAVKSPIHWCHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(2,3)12-9(13)8-4-6-14-7-5-11-8/h4-7H,1-3H3,(H,12,13).
What are the key properties of N-tert-butyl-1,4-oxazepine-5-carboxamide?
N-tert-butyl-1,4-oxazepine-5-carboxamide has a molecular weight of 194.23 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1,4-oxazepine-5-carboxamide is sourced from PubChem (CID 69440521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).