6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline

C19H21BrClN5 — CID 133437230

IUPAC6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline
SMILESCn1cc(CN2CCCN(c3ccc4cc(Br)cc(Cl)c4n3)CC2)cn1
InChIInChI=1S/C19H21BrClN5/c1-24-12-14(11-22-24)13-25-5-2-6-26(8-7-25)18-4-3-15-9-16(20)10-17(21)19(15)23-18/h3-4,9-12H,2,5-8,13H2,1H3
InChIKeyHJUXJSWZZXLKST-UHFFFAOYSA-N
MW434.77 g/mol
LogP4.10
Rot. Bonds3

About 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline

6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline (PubChem CID 133437230) has the molecular formula C19H21BrClN5 and a molecular weight of 434.77 g/mol. Its IUPAC name is 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline.

Molecular Properties

Compound Name6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline
PubChem CID133437230
Molecular FormulaC19H21BrClN5
Molecular Weight434.77 g/mol
Exact Mass433.07
IUPAC Name6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline
SMILESCn1cc(CN2CCCN(c3ccc4cc(Br)cc(Cl)c4n3)CC2)cn1
InChIInChI=1S/C19H21BrClN5/c1-24-12-14(11-22-24)13-25-5-2-6-26(8-7-25)18-4-3-15-9-16(20)10-17(21)19(15)23-18/h3-4,9-12H,2,5-8,13H2,1H3
InChIKeyHJUXJSWZZXLKST-UHFFFAOYSA-N
XLogP4.10
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.77
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-(6-bromo-8-chloroquinolin-2-yl)piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 133436401
6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline
CID 133436493
1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 133436745
[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499069
6-bromo-8-chloro-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 133436211
2,4-dimethyl-6-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrimidine
CID 95828152
6-bromo-8-chloro-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline
CID 133437012
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 62127922
2-chloro-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 86641657
6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
CID 59325706
1-(6-bromo-8-chloroquinolin-2-yl)-N-propylpiperidine-4-carboxamide
CID 133436506
6-bromo-8-chloro-2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]quinoline
CID 133437278

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline?
The IUPAC name of 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline (CID 133437230) is 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline.
What is the SMILES notation for 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline?
The canonical SMILES for 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline is Cn1cc(CN2CCCN(c3ccc4cc(Br)cc(Cl)c4n3)CC2)cn1.
What is the InChIKey of 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline?
The InChIKey is HJUXJSWZZXLKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN5/c1-24-12-14(11-22-24)13-25-5-2-6-26(8-7-25)18-4-3-15-9-16(20)10-17(21)19(15)23-18/h3-4,9-12H,2,5-8,13H2,1H3.
What are the key properties of 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline?
6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline has a molecular weight of 434.77 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline is sourced from PubChem (CID 133437230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).