6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline

C21H22ClN3 — CID 3797211

IUPAC6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
SMILESClc1ccc(C(c2ccc3cnccc3c2)N2CCCNCC2)cc1
InChIInChI=1S/C21H22ClN3/c22-20-6-4-16(5-7-20)21(25-12-1-9-23-11-13-25)18-2-3-19-15-24-10-8-17(19)14-18/h2-8,10,14-15,21,23H,1,9,11-13H2
InChIKeyUAJBBSGAJSQQIS-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.27
Rot. Bonds3

About 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline

6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline (PubChem CID 3797211) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
PubChem CID3797211
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
SMILESClc1ccc(C(c2ccc3cnccc3c2)N2CCCNCC2)cc1
InChIInChI=1S/C21H22ClN3/c22-20-6-4-16(5-7-20)21(25-12-1-9-23-11-13-25)18-2-3-19-15-24-10-8-17(19)14-18/h2-8,10,14-15,21,23H,1,9,11-13H2
InChIKeyUAJBBSGAJSQQIS-UHFFFAOYSA-N
XLogP4.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 5238042
6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline
CID 3499214
6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
CID 3766799
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane
CID 3747957
6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline
CID 5134907
1-[(3-chlorophenyl)-naphthalen-2-ylmethyl]piperazine
CID 4601927
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
CID 160506934
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 5096887
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(3-methyl-4-pyridinyl)-naphthalen-2-ylmethyl]piperazine
CID 3321210
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline?
The IUPAC name of 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline (CID 3797211) is 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline.
What is the SMILES notation for 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline?
The canonical SMILES for 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline is Clc1ccc(C(c2ccc3cnccc3c2)N2CCCNCC2)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline?
The InChIKey is UAJBBSGAJSQQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-20-6-4-16(5-7-20)21(25-12-1-9-23-11-13-25)18-2-3-19-15-24-10-8-17(19)14-18/h2-8,10,14-15,21,23H,1,9,11-13H2.
What are the key properties of 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline?
6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline has a molecular weight of 351.88 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline is sourced from PubChem (CID 3797211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).