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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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).