8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C18H14BrF7N2O5 — CID 87336657

IUPAC8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1c(Br)cccc1-c1ccc2c(n1)OCCNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12BrFN2O.2C2HF3O2/c15-11-3-1-2-10(13(11)16)12-5-4-9-8-17-6-7-19-14(9)18-12;2*3-2(4,5)1(6)7/h1-5,17H,6-8H2;2*(H,6,7)
InChIKeyHOFPQEBFOVKKPW-UHFFFAOYSA-N
MW551.21 g/mol
LogP4.40
Rot. Bonds1

About 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87336657) has the molecular formula C18H14BrF7N2O5 and a molecular weight of 551.21 g/mol. Its IUPAC name is 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87336657
Molecular FormulaC18H14BrF7N2O5
Molecular Weight551.21 g/mol
Exact Mass550.00
IUPAC Name8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1c(Br)cccc1-c1ccc2c(n1)OCCNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12BrFN2O.2C2HF3O2/c15-11-3-1-2-10(13(11)16)12-5-4-9-8-17-6-7-19-14(9)18-12;2*3-2(4,5)1(6)7/h1-5,17H,6-8H2;2*(H,6,7)
InChIKeyHOFPQEBFOVKKPW-UHFFFAOYSA-N
XLogP4.40
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.21
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 87336657) is 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Fc1c(Br)cccc1-c1ccc2c(n1)OCCNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HOFPQEBFOVKKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O.2C2HF3O2/c15-11-3-1-2-10(13(11)16)12-5-4-9-8-17-6-7-19-14(9)18-12;2*3-2(4,5)1(6)7/h1-5,17H,6-8H2;2*(H,6,7).
What are the key properties of 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 551.21 g/mol, XLogP of 4.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-2-fluorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87336657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).