4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

C19H16BrF2NO2 — CID 121249912

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2c(F)cc(C3CC3)cc2OCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C19H16BrF2NO2/c20-14-4-3-12(15(21)9-14)10-23-5-6-25-17-8-13(11-1-2-11)7-16(22)18(17)19(23)24/h3-4,7-9,11H,1-2,5-6,10H2
InChIKeyGALSYGMWMKWXBI-UHFFFAOYSA-N
MW408.24 g/mol
LogP4.64
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 121249912) has the molecular formula C19H16BrF2NO2 and a molecular weight of 408.24 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID121249912
Molecular FormulaC19H16BrF2NO2
Molecular Weight408.24 g/mol
Exact Mass407.03
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2c(F)cc(C3CC3)cc2OCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C19H16BrF2NO2/c20-14-4-3-12(15(21)9-14)10-23-5-6-25-17-8-13(11-1-2-11)7-16(22)18(17)19(23)24/h3-4,7-9,11H,1-2,5-6,10H2
InChIKeyGALSYGMWMKWXBI-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 121249912) is 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2c(F)cc(C3CC3)cc2OCCN1Cc1ccc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is GALSYGMWMKWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2NO2/c20-14-4-3-12(15(21)9-14)10-23-5-6-25-17-8-13(11-1-2-11)7-16(22)18(17)19(23)24/h3-4,7-9,11H,1-2,5-6,10H2.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 408.24 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 121249912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).