3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile

C18H25N3O — CID 99960584

IUPAC3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCO[C@@H](CN3CCCC3)C2)c1
InChIInChI=1S/C18H25N3O/c19-12-16-5-3-6-17(11-16)13-21-9-4-10-22-18(15-21)14-20-7-1-2-8-20/h3,5-6,11,18H,1-2,4,7-10,13-15H2/t18-/m0/s1
InChIKeyMNOOVTWLKMJGHM-SFHVURJKSA-N
MW299.42 g/mol
LogP2.24
Rot. Bonds4

About 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile

3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile (PubChem CID 99960584) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile
PubChem CID99960584
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCO[C@@H](CN3CCCC3)C2)c1
InChIInChI=1S/C18H25N3O/c19-12-16-5-3-6-17(11-16)13-21-9-4-10-22-18(15-21)14-20-7-1-2-8-20/h3,5-6,11,18H,1-2,4,7-10,13-15H2/t18-/m0/s1
InChIKeyMNOOVTWLKMJGHM-SFHVURJKSA-N
XLogP2.24
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile (CID 99960584) is 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCCO[C@@H](CN3CCCC3)C2)c1.
What is the InChIKey of 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile?
The InChIKey is MNOOVTWLKMJGHM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N3O/c19-12-16-5-3-6-17(11-16)13-21-9-4-10-22-18(15-21)14-20-7-1-2-8-20/h3,5-6,11,18H,1-2,4,7-10,13-15H2/t18-/m0/s1.
What are the key properties of 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile?
3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile has a molecular weight of 299.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile is sourced from PubChem (CID 99960584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).