3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile

C13H17N3O — CID 55153333

IUPAC3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile
SMILESCC1CN(Cc2cccnc2C#N)CCCO1
InChIInChI=1S/C13H17N3O/c1-11-9-16(6-3-7-17-11)10-12-4-2-5-15-13(12)8-14/h2,4-5,11H,3,6-7,9-10H2,1H3
InChIKeyBIYUENMRIYHEOK-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.56
Rot. Bonds2

About 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile

3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile (PubChem CID 55153333) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile
PubChem CID55153333
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile
SMILESCC1CN(Cc2cccnc2C#N)CCCO1
InChIInChI=1S/C13H17N3O/c1-11-9-16(6-3-7-17-11)10-12-4-2-5-15-13(12)8-14/h2,4-5,11H,3,6-7,9-10H2,1H3
InChIKeyBIYUENMRIYHEOK-UHFFFAOYSA-N
XLogP1.56
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile
CID 55209023
3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 62894272
3-[(3-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 65448111
3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63169618
1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 62893250
3-[(3-propoxypiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 62919235
methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 115537508
2-[1-[(2-cyano-3-pyridinyl)methyl]piperidin-3-yl]acetic acid
CID 62893419
N-methyl-1-[2-[(2-methylmorpholin-4-yl)methyl]-3-pyridinyl]methanamine
CID 114198961
3-[(4-cyclopentylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 62920093
2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553631
4-[(5-fluoroquinolin-8-yl)methyl]-2-methylmorpholine
CID 42957454

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile (CID 55153333) is 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile is CC1CN(Cc2cccnc2C#N)CCCO1.
What is the InChIKey of 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is BIYUENMRIYHEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11-9-16(6-3-7-17-11)10-12-4-2-5-15-13(12)8-14/h2,4-5,11H,3,6-7,9-10H2,1H3.
What are the key properties of 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile?
3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 55153333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).