6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline

C22H22F3N3 — CID 3766799

IUPAC6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
SMILESFC(F)(F)c1ccccc1C(c1ccc2cnccc2c1)N1CCCNCC1
InChIInChI=1S/C22H22F3N3/c23-22(24,25)20-5-2-1-4-19(20)21(28-12-3-9-26-11-13-28)17-6-7-18-15-27-10-8-16(18)14-17/h1-2,4-8,10,14-15,21,26H,3,9,11-13H2
InChIKeyHOMIWMKJNRHINT-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.64
Rot. Bonds3

About 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline

6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline (PubChem CID 3766799) has the molecular formula C22H22F3N3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline.

Molecular Properties

Compound Name6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
PubChem CID3766799
Molecular FormulaC22H22F3N3
Molecular Weight385.43 g/mol
Exact Mass385.18
IUPAC Name6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline
SMILESFC(F)(F)c1ccccc1C(c1ccc2cnccc2c1)N1CCCNCC1
InChIInChI=1S/C22H22F3N3/c23-22(24,25)20-5-2-1-4-19(20)21(28-12-3-9-26-11-13-28)17-6-7-18-15-27-10-8-16(18)14-17/h1-2,4-8,10,14-15,21,26H,3,9,11-13H2
InChIKeyHOMIWMKJNRHINT-UHFFFAOYSA-N
XLogP4.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.64
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-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 3797211
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[(3-methyl-4-pyridinyl)-naphthalen-2-ylmethyl]piperazine
CID 3321210
1-[(S)-phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 7047794
1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3815578
6-[(4-bromophenyl)-piperazin-1-ylmethyl]isoquinoline
CID 3499214
1-[(2-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3826485
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-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3275679
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564

Frequently Asked Questions

What is the IUPAC name of 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline?
The IUPAC name of 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline (CID 3766799) is 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline.
What is the SMILES notation for 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline?
The canonical SMILES for 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline is FC(F)(F)c1ccccc1C(c1ccc2cnccc2c1)N1CCCNCC1.
What is the InChIKey of 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline?
The InChIKey is HOMIWMKJNRHINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3/c23-22(24,25)20-5-2-1-4-19(20)21(28-12-3-9-26-11-13-28)17-6-7-18-15-27-10-8-16(18)14-17/h1-2,4-8,10,14-15,21,26H,3,9,11-13H2.
What are the key properties of 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline?
6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline has a molecular weight of 385.43 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,4-diazepan-1-yl-[2-(trifluoromethyl)phenyl]methyl]isoquinoline is sourced from PubChem (CID 3766799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).