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

C24H21ClFN3O2 — CID 166553209

IUPAC4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one
SMILESCC(c1cc[nH]c(=O)c1)N1CCOc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2C1
InChIInChI=1S/C24H21ClFN3O2/c1-15(16-4-6-27-23(30)12-16)28-8-9-31-24-18(14-28)11-20(13-21(24)25)29-7-5-17-10-19(26)2-3-22(17)29/h2-7,10-13,15H,8-9,14H2,1H3,(H,27,30)
InChIKeyAAUCKOVDGIPKGE-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.07
Rot. Bonds3

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

4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one (PubChem CID 166553209) has the molecular formula C24H21ClFN3O2 and a molecular weight of 437.90 g/mol. Its IUPAC name is 4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one
PubChem CID166553209
Molecular FormulaC24H21ClFN3O2
Molecular Weight437.90 g/mol
Exact Mass437.13
IUPAC Name4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one
SMILESCC(c1cc[nH]c(=O)c1)N1CCOc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2C1
InChIInChI=1S/C24H21ClFN3O2/c1-15(16-4-6-27-23(30)12-16)28-8-9-31-24-18(14-28)11-20(13-21(24)25)29-7-5-17-10-19(26)2-3-22(17)29/h2-7,10-13,15H,8-9,14H2,1H3,(H,27,30)
InChIKeyAAUCKOVDGIPKGE-UHFFFAOYSA-N
XLogP5.07
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one?
The IUPAC name of 4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one (CID 166553209) is 4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one is CC(c1cc[nH]c(=O)c1)N1CCOc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2C1.
What is the InChIKey of 4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one?
The InChIKey is AAUCKOVDGIPKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2/c1-15(16-4-6-27-23(30)12-16)28-8-9-31-24-18(14-28)11-20(13-21(24)25)29-7-5-17-10-19(26)2-3-22(17)29/h2-7,10-13,15H,8-9,14H2,1H3,(H,27,30).
What are the key properties of 4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one?
4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one has a molecular weight of 437.90 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1H-pyridin-2-one is sourced from PubChem (CID 166553209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).