9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol

C21H15Br2F2N3O2 — CID 159463461

IUPAC9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol
SMILESFc1c(Br)ccc2c1OCCn1ccnc1-2.Oc1c(C2=NC=CC2)ccc(Br)c1F
InChIInChI=1S/C11H8BrFN2O.C10H7BrFNO/c12-8-2-1-7-10(9(8)13)16-6-5-15-4-3-14-11(7)15;11-7-4-3-6(10(14)9(7)12)8-2-1-5-13-8/h1-4H,5-6H2;1,3-5,14H,2H2
InChIKeyLUWMJCAZJBAIRY-UHFFFAOYSA-N
MW539.17 g/mol
LogP5.84
Rot. Bonds1

About 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol

9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol (PubChem CID 159463461) has the molecular formula C21H15Br2F2N3O2 and a molecular weight of 539.17 g/mol. Its IUPAC name is 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol.

Molecular Properties

Compound Name9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol
PubChem CID159463461
Molecular FormulaC21H15Br2F2N3O2
Molecular Weight539.17 g/mol
Exact Mass536.95
IUPAC Name9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol
SMILESFc1c(Br)ccc2c1OCCn1ccnc1-2.Oc1c(C2=NC=CC2)ccc(Br)c1F
InChIInChI=1S/C11H8BrFN2O.C10H7BrFNO/c12-8-2-1-7-10(9(8)13)16-6-5-15-4-3-14-11(7)15;11-7-4-3-6(10(14)9(7)12)8-2-1-5-13-8/h1-4H,5-6H2;1,3-5,14H,2H2
InChIKeyLUWMJCAZJBAIRY-UHFFFAOYSA-N
XLogP5.84
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.17
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol?
The IUPAC name of 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol (CID 159463461) is 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol.
What is the SMILES notation for 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol?
The canonical SMILES for 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol is Fc1c(Br)ccc2c1OCCn1ccnc1-2.Oc1c(C2=NC=CC2)ccc(Br)c1F.
What is the InChIKey of 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol?
The InChIKey is LUWMJCAZJBAIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O.C10H7BrFNO/c12-8-2-1-7-10(9(8)13)16-6-5-15-4-3-14-11(7)15;11-7-4-3-6(10(14)9(7)12)8-2-1-5-13-8/h1-4H,5-6H2;1,3-5,14H,2H2.
What are the key properties of 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol?
9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol has a molecular weight of 539.17 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine;3-bromo-2-fluoro-6-(3H-pyrrol-2-yl)phenol is sourced from PubChem (CID 159463461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).