7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C21H14ClF3N2O2 — CID 134137146

IUPAC7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(Cl)c(F)c3)c(F)cc2OCCN1Cc1ncccc1F
InChIInChI=1S/C21H14ClF3N2O2/c22-15-4-3-12(8-18(15)25)13-9-14-20(10-17(13)24)29-7-6-27(21(14)28)11-19-16(23)2-1-5-26-19/h1-5,8-10H,6-7,11H2
InChIKeyBUMKRNZIRDZECE-UHFFFAOYSA-N
MW418.80 g/mol
LogP4.85
Rot. Bonds3

About 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 134137146) has the molecular formula C21H14ClF3N2O2 and a molecular weight of 418.80 g/mol. Its IUPAC name is 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID134137146
Molecular FormulaC21H14ClF3N2O2
Molecular Weight418.80 g/mol
Exact Mass418.07
IUPAC Name7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(Cl)c(F)c3)c(F)cc2OCCN1Cc1ncccc1F
InChIInChI=1S/C21H14ClF3N2O2/c22-15-4-3-12(8-18(15)25)13-9-14-20(10-17(13)24)29-7-6-27(21(14)28)11-19-16(23)2-1-5-26-19/h1-5,8-10H,6-7,11H2
InChIKeyBUMKRNZIRDZECE-UHFFFAOYSA-N
XLogP4.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 134137146) is 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(Cl)c(F)c3)c(F)cc2OCCN1Cc1ncccc1F.
What is the InChIKey of 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is BUMKRNZIRDZECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O2/c22-15-4-3-12(8-18(15)25)13-9-14-20(10-17(13)24)29-7-6-27(21(14)28)11-19-16(23)2-1-5-26-19/h1-5,8-10H,6-7,11H2.
What are the key properties of 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 418.80 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 134137146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).