ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate

C18H22BrN3O2 — CID 133346412

IUPACethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2ccc3cc(Br)ccc3n2)CC1
InChIInChI=1S/C18H22BrN3O2/c1-2-24-18(23)13-21-8-3-9-22(11-10-21)17-7-4-14-12-15(19)5-6-16(14)20-17/h4-7,12H,2-3,8-11,13H2,1H3
InChIKeyJCQOBPHLSQGUSS-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate

ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate (PubChem CID 133346412) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate
PubChem CID133346412
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Nameethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2ccc3cc(Br)ccc3n2)CC1
InChIInChI=1S/C18H22BrN3O2/c1-2-24-18(23)13-21-8-3-9-22(11-10-21)17-7-4-14-12-15(19)5-6-16(14)20-17/h4-7,12H,2-3,8-11,13H2,1H3
InChIKeyJCQOBPHLSQGUSS-UHFFFAOYSA-N
XLogP3.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate (CID 133346412) is ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate is CCOC(=O)CN1CCCN(c2ccc3cc(Br)ccc3n2)CC1.
What is the InChIKey of ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate?
The InChIKey is JCQOBPHLSQGUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-2-24-18(23)13-21-8-3-9-22(11-10-21)17-7-4-14-12-15(19)5-6-16(14)20-17/h4-7,12H,2-3,8-11,13H2,1H3.
What are the key properties of ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate?
ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate has a molecular weight of 392.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 133346412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).