6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile

C13H18N4O — CID 95722897

IUPAC6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile
SMILESCN1CCOC[C@@H](CNc2cccc(C#N)n2)C1
InChIInChI=1S/C13H18N4O/c1-17-5-6-18-10-11(9-17)8-15-13-4-2-3-12(7-14)16-13/h2-4,11H,5-6,8-10H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyMMSJFCNGVWPLPC-NSHDSACASA-N
MW246.31 g/mol
LogP0.94
Rot. Bonds3

About 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile

6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile (PubChem CID 95722897) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile
PubChem CID95722897
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile
SMILESCN1CCOC[C@@H](CNc2cccc(C#N)n2)C1
InChIInChI=1S/C13H18N4O/c1-17-5-6-18-10-11(9-17)8-15-13-4-2-3-12(7-14)16-13/h2-4,11H,5-6,8-10H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyMMSJFCNGVWPLPC-NSHDSACASA-N
XLogP0.94
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile (CID 95722897) is 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile is CN1CCOC[C@@H](CNc2cccc(C#N)n2)C1.
What is the InChIKey of 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile?
The InChIKey is MMSJFCNGVWPLPC-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-5-6-18-10-11(9-17)8-15-13-4-2-3-12(7-14)16-13/h2-4,11H,5-6,8-10H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile?
6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 95722897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).