6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide

C13H17F2N3O2 — CID 136547260

IUPAC6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide
SMILESCc1ccnc(CNC(=O)N2CCOCC(F)(F)C2)c1
InChIInChI=1S/C13H17F2N3O2/c1-10-2-3-16-11(6-10)7-17-12(19)18-4-5-20-9-13(14,15)8-18/h2-3,6H,4-5,7-9H2,1H3,(H,17,19)
InChIKeyFNLATOZAJYQYHY-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.57
Rot. Bonds2

About 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide

6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide (PubChem CID 136547260) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide
PubChem CID136547260
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide
SMILESCc1ccnc(CNC(=O)N2CCOCC(F)(F)C2)c1
InChIInChI=1S/C13H17F2N3O2/c1-10-2-3-16-11(6-10)7-17-12(19)18-4-5-20-9-13(14,15)8-18/h2-3,6H,4-5,7-9H2,1H3,(H,17,19)
InChIKeyFNLATOZAJYQYHY-UHFFFAOYSA-N
XLogP1.57
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-difluoro-N-methyl-1,4-oxazepane-4-carboxamide
CID 131159734
(4-methyl-2-pyridinyl)methylcarbamic acid
CID 155229563
N-[(4-methyl-2-pyridinyl)methyl]-4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 138030802
N-[(4-methyl-2-pyridinyl)methyl]acetamide
CID 121378939
N-[(2-methoxy-4-pyridinyl)methyl]morpholine-4-carboxamide
CID 34677256
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide
CID 154737340
6,6-difluoro-N-[(1S)-1-(1H-indazol-5-yl)ethyl]-1,4-oxazepane-4-carboxamide
CID 125418844
(2S)-N-[(4-ethyl-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)morpholine-4-carboxamide
CID 100752575
butyl N-[(4-methyl-2-pyridinyl)methyl]carbamate
CID 155071735
N-[(4-methyl-2-pyridinyl)methyl]hydroxylamine
CID 82593929
N-benzyl-2-methyl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide
CID 131644499
2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114325153

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide (CID 136547260) is 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide is Cc1ccnc(CNC(=O)N2CCOCC(F)(F)C2)c1.
What is the InChIKey of 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is FNLATOZAJYQYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-10-2-3-16-11(6-10)7-17-12(19)18-4-5-20-9-13(14,15)8-18/h2-3,6H,4-5,7-9H2,1H3,(H,17,19).
What are the key properties of 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide?
6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 285.29 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-N-[(4-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 136547260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).