4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C18H23N3O2 — CID 95587836

IUPAC4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)cc1
InChIInChI=1S/C18H23N3O2/c19-12-15-2-4-16(5-3-15)13-20-7-1-8-21(10-9-20)18(22)17-6-11-23-14-17/h2-5,17H,1,6-11,13-14H2/t17-/m0/s1
InChIKeyWXFOUOWNEKFQKF-KRWDZBQOSA-N
MW313.40 g/mol
LogP1.63
Rot. Bonds3

About 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 95587836) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID95587836
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)cc1
InChIInChI=1S/C18H23N3O2/c19-12-15-2-4-16(5-3-15)13-20-7-1-8-21(10-9-20)18(22)17-6-11-23-14-17/h2-5,17H,1,6-11,13-14H2/t17-/m0/s1
InChIKeyWXFOUOWNEKFQKF-KRWDZBQOSA-N
XLogP1.63
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(2S)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166340
4-[[4-[(2R)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166341
4-[[4-(cyclohex-3-ene-1-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331633
4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279338
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
4-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 51323129
4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51279430
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789
4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 86778101
4-[[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94112792
oxolan-3-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 51126733
4-[[4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 95194116

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 95587836) is 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)cc1.
What is the InChIKey of 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is WXFOUOWNEKFQKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O2/c19-12-15-2-4-16(5-3-15)13-20-7-1-8-21(10-9-20)18(22)17-6-11-23-14-17/h2-5,17H,1,6-11,13-14H2/t17-/m0/s1.
What are the key properties of 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95587836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).