ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate

C21H20ClFN2O3 — CID 166552845

IUPACethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
SMILESCCOC(=O)CN1CCOc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2C1
InChIInChI=1S/C21H20ClFN2O3/c1-2-27-20(26)13-24-7-8-28-21-15(12-24)10-17(11-18(21)22)25-6-5-14-9-16(23)3-4-19(14)25/h3-6,9-11H,2,7-8,12-13H2,1H3
InChIKeyXRYFQCRAOCJMLS-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.18
Rot. Bonds4

About ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate

ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate (PubChem CID 166552845) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
PubChem CID166552845
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Nameethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
SMILESCCOC(=O)CN1CCOc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2C1
InChIInChI=1S/C21H20ClFN2O3/c1-2-27-20(26)13-24-7-8-28-21-15(12-24)10-17(11-18(21)22)25-6-5-14-9-16(23)3-4-19(14)25/h3-6,9-11H,2,7-8,12-13H2,1H3
InChIKeyXRYFQCRAOCJMLS-UHFFFAOYSA-N
XLogP4.18
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate with MolForge

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Related Compounds

{2-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yloxy]-ethyl}-dimethyl-amine
CID 10544602
{2-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yloxy]-ethyl}-dimethyl-amine
CID 10592734
4-((9-chloro-7-(5-fluoro-1H-indol-1-yl)-2,3-dihydrobenzo(f)(1,4)oxazepin-4(5H)-yl)methyl)pyridin-2(1H)-one
CID 56927669
{3-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yloxy]-propyl}-dimethyl-amine
CID 10641353
ethyl 2-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate
CID 44391408
4-[[(3R)-9-chloro-7-(5-fluoroindol-1-yl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
CID 122180297
3-[6-chloro-5-[(1R)-1-pyridin-2-ylethoxy]indol-1-yl]propanoic acid
CID 137645014
4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one
CID 162403813
5-Chloro-1-(4-fluorophenyl)-1H-indol-3-yl acetate
CID 10924714
2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid
CID 22669754
ethyl (E)-3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate
CID 66917740
Ethyl 3-[4-(2-chloro-4-fluorophenoxy)-1-methylindol-3-yl]prop-2-enoate
CID 66917743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate (CID 166552845) is ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate is CCOC(=O)CN1CCOc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2C1.
What is the InChIKey of ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate?
The InChIKey is XRYFQCRAOCJMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-2-27-20(26)13-24-7-8-28-21-15(12-24)10-17(11-18(21)22)25-6-5-14-9-16(23)3-4-19(14)25/h3-6,9-11H,2,7-8,12-13H2,1H3.
What are the key properties of ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate?
ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate has a molecular weight of 402.85 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate is sourced from PubChem (CID 166552845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).