2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile

C16H17ClN4 — CID 115959575

IUPAC2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile
SMILESN#CC(c1ccc(Cl)c2cccnc12)N1CCCNCC1
InChIInChI=1S/C16H17ClN4/c17-14-5-4-13(16-12(14)3-1-7-20-16)15(11-18)21-9-2-6-19-8-10-21/h1,3-5,7,15,19H,2,6,8-10H2
InChIKeyMEAWOAARCHKTDS-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.75
Rot. Bonds2

About 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile

2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile (PubChem CID 115959575) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile
PubChem CID115959575
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile
SMILESN#CC(c1ccc(Cl)c2cccnc12)N1CCCNCC1
InChIInChI=1S/C16H17ClN4/c17-14-5-4-13(16-12(14)3-1-7-20-16)15(11-18)21-9-2-6-19-8-10-21/h1,3-5,7,15,19H,2,6,8-10H2
InChIKeyMEAWOAARCHKTDS-UHFFFAOYSA-N
XLogP2.75
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile?
The IUPAC name of 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile (CID 115959575) is 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile?
The canonical SMILES for 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile is N#CC(c1ccc(Cl)c2cccnc12)N1CCCNCC1.
What is the InChIKey of 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile?
The InChIKey is MEAWOAARCHKTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c17-14-5-4-13(16-12(14)3-1-7-20-16)15(11-18)21-9-2-6-19-8-10-21/h1,3-5,7,15,19H,2,6,8-10H2.
What are the key properties of 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile?
2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile has a molecular weight of 300.79 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile is sourced from PubChem (CID 115959575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).