1,3-dibenzyl-7-chloroisoquinoline

C23H18ClN — CID 141360287

IUPAC1,3-dibenzyl-7-chloroisoquinoline
SMILESClc1ccc2cc(Cc3ccccc3)nc(Cc3ccccc3)c2c1
InChIInChI=1S/C23H18ClN/c24-20-12-11-19-15-21(13-17-7-3-1-4-8-17)25-23(22(19)16-20)14-18-9-5-2-6-10-18/h1-12,15-16H,13-14H2
InChIKeyQGPTTYDUUOXIHJ-UHFFFAOYSA-N
MW343.86 g/mol
LogP6.07
Rot. Bonds4

About 1,3-dibenzyl-7-chloroisoquinoline

1,3-dibenzyl-7-chloroisoquinoline (PubChem CID 141360287) has the molecular formula C23H18ClN and a molecular weight of 343.86 g/mol. Its IUPAC name is 1,3-dibenzyl-7-chloroisoquinoline.

Molecular Properties

Compound Name1,3-dibenzyl-7-chloroisoquinoline
PubChem CID141360287
Molecular FormulaC23H18ClN
Molecular Weight343.86 g/mol
Exact Mass343.11
IUPAC Name1,3-dibenzyl-7-chloroisoquinoline
SMILESClc1ccc2cc(Cc3ccccc3)nc(Cc3ccccc3)c2c1
InChIInChI=1S/C23H18ClN/c24-20-12-11-19-15-21(13-17-7-3-1-4-8-17)25-23(22(19)16-20)14-18-9-5-2-6-10-18/h1-12,15-16H,13-14H2
InChIKeyQGPTTYDUUOXIHJ-UHFFFAOYSA-N
XLogP6.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.86
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dibenzyl-7-iodoisoquinoline
CID 141360300
1,3-dibenzyl-7-methoxyisoquinoline
CID 141360236
1,3-dibenzyl-7-(bromomethoxy)isoquinoline
CID 141360263
2-chlorobenzo[a]anthracene
CID 23367240
2-benzyl-1-(bromomethyl)-4-chlorobenzene
CID 154112430
2,6-dichlorophenanthrene
CID 123290984
4-benzyl-6-methylpyrimidin-2-amine
CID 45071696
7-chloro-1-phenyl-4-(pyridin-4-ylmethyl)quinazolin-2-one
CID 159799112
2,3,6-trichlorophenanthrene
CID 123278920
2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one
CID 59777229
6-benzyl-2-(chloromethyl)pyrimidin-4-amine
CID 96597403
4,6-dibenzylpyrimidine
CID 59375742

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-7-chloroisoquinoline?
The IUPAC name of 1,3-dibenzyl-7-chloroisoquinoline (CID 141360287) is 1,3-dibenzyl-7-chloroisoquinoline.
What is the SMILES notation for 1,3-dibenzyl-7-chloroisoquinoline?
The canonical SMILES for 1,3-dibenzyl-7-chloroisoquinoline is Clc1ccc2cc(Cc3ccccc3)nc(Cc3ccccc3)c2c1.
What is the InChIKey of 1,3-dibenzyl-7-chloroisoquinoline?
The InChIKey is QGPTTYDUUOXIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN/c24-20-12-11-19-15-21(13-17-7-3-1-4-8-17)25-23(22(19)16-20)14-18-9-5-2-6-10-18/h1-12,15-16H,13-14H2.
What are the key properties of 1,3-dibenzyl-7-chloroisoquinoline?
1,3-dibenzyl-7-chloroisoquinoline has a molecular weight of 343.86 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-7-chloroisoquinoline is sourced from PubChem (CID 141360287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).