4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile

C18H21N3 — CID 157260220

IUPAC4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C
InChIInChI=1S/C18H21N3/c1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21/h9-10,12H,3-8H2,1-2H3
InChIKeyQSQAKAVHLHLJFX-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.10
Rot. Bonds1

About 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile

4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile (PubChem CID 157260220) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile
PubChem CID157260220
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile
SMILESCc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C
InChIInChI=1S/C18H21N3/c1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21/h9-10,12H,3-8H2,1-2H3
InChIKeyQSQAKAVHLHLJFX-UHFFFAOYSA-N
XLogP4.10
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile?
The IUPAC name of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile (CID 157260220) is 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile is Cc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C.
What is the InChIKey of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile?
The InChIKey is QSQAKAVHLHLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile?
4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile has a molecular weight of 279.39 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 157260220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).