2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline

C21H22BrN3 — CID 3398080

IUPAC2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
SMILESBrc1cccc(C(c2ccc3ccccc3n2)N2CCCNCC2)c1
InChIInChI=1S/C21H22BrN3/c22-18-7-3-6-17(15-18)21(25-13-4-11-23-12-14-25)20-10-9-16-5-1-2-8-19(16)24-20/h1-3,5-10,15,21,23H,4,11-14H2
InChIKeyBFPURWFUVGWLSO-UHFFFAOYSA-N
MW396.33 g/mol
LogP4.38
Rot. Bonds3

About 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline

2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline (PubChem CID 3398080) has the molecular formula C21H22BrN3 and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
PubChem CID3398080
Molecular FormulaC21H22BrN3
Molecular Weight396.33 g/mol
Exact Mass395.10
IUPAC Name2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
SMILESBrc1cccc(C(c2ccc3ccccc3n2)N2CCCNCC2)c1
InChIInChI=1S/C21H22BrN3/c22-18-7-3-6-17(15-18)21(25-13-4-11-23-12-14-25)20-10-9-16-5-1-2-8-19(16)24-20/h1-3,5-10,15,21,23H,4,11-14H2
InChIKeyBFPURWFUVGWLSO-UHFFFAOYSA-N
XLogP4.38
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794
1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 5091302
2-[(2-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3609729
2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
CID 3756439
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
1-[(3-bromophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3682200
1-[(6-methyl-2-pyridinyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3816989
1-[(3-bromophenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 3721209
1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine
CID 3592490
2-[(5-methyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4574203
2-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
CID 4574201
1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane
CID 3798874

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
The IUPAC name of 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline (CID 3398080) is 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline.
What is the SMILES notation for 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
The canonical SMILES for 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline is Brc1cccc(C(c2ccc3ccccc3n2)N2CCCNCC2)c1.
What is the InChIKey of 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
The InChIKey is BFPURWFUVGWLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3/c22-18-7-3-6-17(15-18)21(25-13-4-11-23-12-14-25)20-10-9-16-5-1-2-8-19(16)24-20/h1-3,5-10,15,21,23H,4,11-14H2.
What are the key properties of 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline?
2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline has a molecular weight of 396.33 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline is sourced from PubChem (CID 3398080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).