ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate

C18H22ClN3O2 — CID 133346351

IUPACethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)13-21-8-3-9-22(11-10-21)17-6-7-20-16-12-14(19)4-5-15(16)17/h4-7,12H,2-3,8-11,13H2,1H3
InChIKeyFNFWEUINMVXTEK-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.96
Rot. Bonds4

About ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate

ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate (PubChem CID 133346351) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate
PubChem CID133346351
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nameethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)13-21-8-3-9-22(11-10-21)17-6-7-20-16-12-14(19)4-5-15(16)17/h4-7,12H,2-3,8-11,13H2,1H3
InChIKeyFNFWEUINMVXTEK-UHFFFAOYSA-N
XLogP2.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate
CID 133333942
ethyl 2-[(3S)-3-[[4-(7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepan-1-yl]acetate
CID 58864172
1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one
CID 10438408
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 171975814
7-chloro-4-[4-[3-[4-[3-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]quinoline
CID 11840452
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]hexan-1-one
CID 57389220
3-[5-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]pentoxy]-2,4-dimethyl-2H-thiophen-5-one
CID 54577598
1,9-bis[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]nonane-1,9-dione
CID 10748618
7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;sulfuric acid
CID 53353641
6-chloro-4-(4-propyl-1,4-diazepan-1-yl)quinoline
CID 133342671
2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-2-oxoacetamide
CID 46227121
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-2-(dipropylamino)ethanone
CID 134130907

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate (CID 133346351) is ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate is CCOC(=O)CN1CCCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate?
The InChIKey is FNFWEUINMVXTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-2-24-18(23)13-21-8-3-9-22(11-10-21)17-6-7-20-16-12-14(19)4-5-15(16)17/h4-7,12H,2-3,8-11,13H2,1H3.
What are the key properties of ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate?
ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate has a molecular weight of 347.85 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(7-chloroquinolin-4-yl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 133346351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).