3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile

C20H21N5O2 — CID 57494689

IUPAC3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile
SMILESN#Cc1cccc(Oc2cnc(C(=O)N3CCCN(C4CC4)CC3)cn2)c1
InChIInChI=1S/C20H21N5O2/c21-12-15-3-1-4-17(11-15)27-19-14-22-18(13-23-19)20(26)25-8-2-7-24(9-10-25)16-5-6-16/h1,3-4,11,13-14,16H,2,5-10H2
InChIKeyLRVDKTNZNBOJCW-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.45
Rot. Bonds4

About 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile

3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile (PubChem CID 57494689) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile
PubChem CID57494689
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile
SMILESN#Cc1cccc(Oc2cnc(C(=O)N3CCCN(C4CC4)CC3)cn2)c1
InChIInChI=1S/C20H21N5O2/c21-12-15-3-1-4-17(11-15)27-19-14-22-18(13-23-19)20(26)25-8-2-7-24(9-10-25)16-5-6-16/h1,3-4,11,13-14,16H,2,5-10H2
InChIKeyLRVDKTNZNBOJCW-UHFFFAOYSA-N
XLogP2.45
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3-fluorophenoxy)-3-pyridinyl]methanone
CID 24771522
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-hydroxybenzoic acid
CID 67489556
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(2-fluorophenoxy)-3-pyridinyl]methanone
CID 24771472
3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 95582705
3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109196849
(4-cyclobutyl-1,4-diazepan-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 11175983
3-[[4-(pyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 51190549
6-(3-piperidin-1-ylpyrrolidine-1-carbonyl)pyridine-3-carbonitrile
CID 63717900
4-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]benzonitrile
CID 109273685

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile?
The IUPAC name of 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile (CID 57494689) is 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile is N#Cc1cccc(Oc2cnc(C(=O)N3CCCN(C4CC4)CC3)cn2)c1.
What is the InChIKey of 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile?
The InChIKey is LRVDKTNZNBOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-12-15-3-1-4-17(11-15)27-19-14-22-18(13-23-19)20(26)25-8-2-7-24(9-10-25)16-5-6-16/h1,3-4,11,13-14,16H,2,5-10H2.
What are the key properties of 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile?
3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile has a molecular weight of 363.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile is sourced from PubChem (CID 57494689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).