9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine

C20H16ClFN2O — CID 166552843

IUPAC9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC#CCN1CCOc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2C1
InChIInChI=1S/C20H16ClFN2O/c1-2-6-23-8-9-25-20-15(13-23)11-17(12-18(20)21)24-7-5-14-10-16(22)3-4-19(14)24/h1,3-5,7,10-12H,6,8-9,13H2
InChIKeyIALZTVCJSMEBGQ-UHFFFAOYSA-N
MW354.81 g/mol
LogP4.25
Rot. Bonds2

About 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine

9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 166552843) has the molecular formula C20H16ClFN2O and a molecular weight of 354.81 g/mol. Its IUPAC name is 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID166552843
Molecular FormulaC20H16ClFN2O
Molecular Weight354.81 g/mol
Exact Mass354.09
IUPAC Name9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC#CCN1CCOc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2C1
InChIInChI=1S/C20H16ClFN2O/c1-2-6-23-8-9-25-20-15(13-23)11-17(12-18(20)21)24-7-5-14-10-16(22)3-4-19(14)24/h1,3-5,7,10-12H,6,8-9,13H2
InChIKeyIALZTVCJSMEBGQ-UHFFFAOYSA-N
XLogP4.25
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-1-(4-fluoro-phenyl)-3-(2-piperidin-1-yl-ethoxy)-1H-indole
CID 10499570
{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
5-Chloro-1-(4-fluoro-phenyl)-3-(2-morpholin-4-yl-ethoxy)-1H-indole
CID 10595604
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
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
2-[[1-[3-(2-Chlorophenoxy)propyl]indol-3-yl]methylidene]propanedinitrile
CID 3153287
4-[(9-chloro-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyridin-2-one
CID 162403813
1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N,2-trimethylpropan-2-amine
CID 19065948
1-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N-dimethylpropan-2-amine
CID 19065957
5-Chloro-3-ethoxy-1-(4-fluorophenyl)indole
CID 23216008

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 166552843) is 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine is C#CCN1CCOc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2C1.
What is the InChIKey of 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IALZTVCJSMEBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O/c1-2-6-23-8-9-25-20-15(13-23)11-17(12-18(20)21)24-7-5-14-10-16(22)3-4-19(14)24/h1,3-5,7,10-12H,6,8-9,13H2.
What are the key properties of 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine?
9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 354.81 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(5-fluoroindol-1-yl)-4-prop-2-ynyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 166552843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).