1-(diazepan-1-yl)isoquinoline

C14H17N3 — CID 142775679

IUPAC1-(diazepan-1-yl)isoquinoline
SMILESc1ccc2c(N3CCCCCN3)nccc2c1
InChIInChI=1S/C14H17N3/c1-4-9-16-17(11-5-1)14-13-7-3-2-6-12(13)8-10-15-14/h2-3,6-8,10,16H,1,4-5,9,11H2
InChIKeyPMGRAIBJBPTKJJ-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.73
Rot. Bonds1

About 1-(diazepan-1-yl)isoquinoline

1-(diazepan-1-yl)isoquinoline (PubChem CID 142775679) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(diazepan-1-yl)isoquinoline.

Molecular Properties

Compound Name1-(diazepan-1-yl)isoquinoline
PubChem CID142775679
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name1-(diazepan-1-yl)isoquinoline
SMILESc1ccc2c(N3CCCCCN3)nccc2c1
InChIInChI=1S/C14H17N3/c1-4-9-16-17(11-5-1)14-13-7-3-2-6-12(13)8-10-15-14/h2-3,6-8,10,16H,1,4-5,9,11H2
InChIKeyPMGRAIBJBPTKJJ-UHFFFAOYSA-N
XLogP2.73
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-pyrazolidin-1-ylpyridine
CID 130989901
(1-isoquinolin-1-ylazepan-2-yl)methanamine
CID 116640341
1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 104977385
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
4-isoquinolin-1-ylthiomorpholine
CID 171328602
3-(diazinan-1-yl)pyrazine-2-carbonitrile
CID 131042835
3-[(Z)-2-naphthalen-1-ylethenyl]-2-piperidin-1-ylpyridine;hydrochloride
CID 14501349
1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline
CID 68719653
(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72930864
2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 134122589
(1-isoquinolin-1-ylpyrrolidin-3-yl)methanamine
CID 115492061
2-pyrazolidin-1-ylpyrimidine
CID 131084968

Frequently Asked Questions

What is the IUPAC name of 1-(diazepan-1-yl)isoquinoline?
The IUPAC name of 1-(diazepan-1-yl)isoquinoline (CID 142775679) is 1-(diazepan-1-yl)isoquinoline.
What is the SMILES notation for 1-(diazepan-1-yl)isoquinoline?
The canonical SMILES for 1-(diazepan-1-yl)isoquinoline is c1ccc2c(N3CCCCCN3)nccc2c1.
What is the InChIKey of 1-(diazepan-1-yl)isoquinoline?
The InChIKey is PMGRAIBJBPTKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-4-9-16-17(11-5-1)14-13-7-3-2-6-12(13)8-10-15-14/h2-3,6-8,10,16H,1,4-5,9,11H2.
What are the key properties of 1-(diazepan-1-yl)isoquinoline?
1-(diazepan-1-yl)isoquinoline has a molecular weight of 227.31 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazepan-1-yl)isoquinoline is sourced from PubChem (CID 142775679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).