3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile

C12H15N3O — CID 55209023

IUPAC3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CN1CCCOCC1
InChIInChI=1S/C12H15N3O/c13-9-12-11(3-1-4-14-12)10-15-5-2-7-16-8-6-15/h1,3-4H,2,5-8,10H2
InChIKeyXKFMSVRHKSRLQW-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.18
Rot. Bonds2

About 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile

3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile (PubChem CID 55209023) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile
PubChem CID55209023
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CN1CCCOCC1
InChIInChI=1S/C12H15N3O/c13-9-12-11(3-1-4-14-12)10-15-5-2-7-16-8-6-15/h1,3-4H,2,5-8,10H2
InChIKeyXKFMSVRHKSRLQW-UHFFFAOYSA-N
XLogP1.18
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile
CID 55153333
4-(quinolin-5-ylmethyl)-1,4-oxazepane
CID 29183639
N-methyl-3-(1,4-oxazepan-4-ylmethyl)pyridin-2-amine
CID 62973167
3-[(4-cyclopentylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 62920093
4-[(2-bromo-3-pyridinyl)methyl]morpholine
CID 23438103
3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 62894272
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
2-[1-[(2-cyano-3-pyridinyl)methyl]piperidin-3-yl]acetic acid
CID 62893419
3-[(3-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 65448111
3-[(3-propoxypiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 62919235
3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 174155383

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile (CID 55209023) is 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile is N#Cc1ncccc1CN1CCCOCC1.
What is the InChIKey of 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile?
The InChIKey is XKFMSVRHKSRLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-9-12-11(3-1-4-14-12)10-15-5-2-7-16-8-6-15/h1,3-4H,2,5-8,10H2.
What are the key properties of 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile?
3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-oxazepan-4-ylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 55209023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).