6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline

C21H22ClN3 — CID 5238042

IUPAC6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
SMILESClc1cccc(C(c2ccc3cnccc3c2)N2CCCNCC2)c1
InChIInChI=1S/C21H22ClN3/c22-20-4-1-3-17(14-20)21(25-11-2-8-23-10-12-25)18-5-6-19-15-24-9-7-16(19)13-18/h1,3-7,9,13-15,21,23H,2,8,10-12H2
InChIKeyGAMOJYGVXIPAHU-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.27
Rot. Bonds3

About 6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline

6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline (PubChem CID 5238042) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline.

Molecular Properties

Compound Name6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
PubChem CID5238042
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
SMILESClc1cccc(C(c2ccc3cnccc3c2)N2CCCNCC2)c1
InChIInChI=1S/C21H22ClN3/c22-20-4-1-3-17(14-20)21(25-11-2-8-23-10-12-25)18-5-6-19-15-24-9-7-16(19)13-18/h1,3-7,9,13-15,21,23H,2,8,10-12H2
InChIKeyGAMOJYGVXIPAHU-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-[(4-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 3797211
1-[(3-chlorophenyl)-naphthalen-2-ylmethyl]piperazine
CID 4601927
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529
6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline
CID 3499214
6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
CID 3766799
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 4296958
1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
1-[(3-chlorophenyl)-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3945511
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline?
The IUPAC name of 6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline (CID 5238042) is 6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline.
What is the SMILES notation for 6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline?
The canonical SMILES for 6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline is Clc1cccc(C(c2ccc3cnccc3c2)N2CCCNCC2)c1.
What is the InChIKey of 6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline?
The InChIKey is GAMOJYGVXIPAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-20-4-1-3-17(14-20)21(25-11-2-8-23-10-12-25)18-5-6-19-15-24-9-7-16(19)13-18/h1,3-7,9,13-15,21,23H,2,8,10-12H2.
What are the key properties of 6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline?
6-[(3-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-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline is sourced from PubChem (CID 5238042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).