1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile

C13H23N3 — CID 61005941

IUPAC1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2CCCNCC2)CCCCCC1
InChIInChI=1S/C13H23N3/c14-12-13(6-3-1-2-4-7-13)16-10-5-8-15-9-11-16/h15H,1-11H2
InChIKeyWSGCVRFBZMPOGM-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.90
Rot. Bonds1

About 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile

1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile (PubChem CID 61005941) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile
PubChem CID61005941
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2CCCNCC2)CCCCCC1
InChIInChI=1S/C13H23N3/c14-12-13(6-3-1-2-4-7-13)16-10-5-8-15-9-11-16/h15H,1-11H2
InChIKeyWSGCVRFBZMPOGM-UHFFFAOYSA-N
XLogP1.90
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile (CID 61005941) is 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile is N#CC1(N2CCCNCC2)CCCCCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile?
The InChIKey is WSGCVRFBZMPOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c14-12-13(6-3-1-2-4-7-13)16-10-5-8-15-9-11-16/h15H,1-11H2.
What are the key properties of 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile?
1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile has a molecular weight of 221.35 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 61005941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).