9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one

C17H11BrN2O2 — CID 649958

IUPAC9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2oc3ccc(Br)cc3c2N1
InChIInChI=1S/C17H11BrN2O2/c18-11-6-7-13-12(8-11)16-17(22-13)15(19-9-14(21)20-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeyDJMHJHDYEXNPEH-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.98
Rot. Bonds1

About 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one

9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one (PubChem CID 649958) has the molecular formula C17H11BrN2O2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one
PubChem CID649958
Molecular FormulaC17H11BrN2O2
Molecular Weight355.19 g/mol
Exact Mass354.00
IUPAC Name9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2oc3ccc(Br)cc3c2N1
InChIInChI=1S/C17H11BrN2O2/c18-11-6-7-13-12(8-11)16-17(22-13)15(19-9-14(21)20-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeyDJMHJHDYEXNPEH-UHFFFAOYSA-N
XLogP3.98
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one?
The IUPAC name of 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one (CID 649958) is 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one.
What is the SMILES notation for 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one?
The canonical SMILES for 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one is O=C1CN=C(c2ccccc2)c2oc3ccc(Br)cc3c2N1.
What is the InChIKey of 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one?
The InChIKey is DJMHJHDYEXNPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2/c18-11-6-7-13-12(8-11)16-17(22-13)15(19-9-14(21)20-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21).
What are the key properties of 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one?
9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one has a molecular weight of 355.19 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-phenyl-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one is sourced from PubChem (CID 649958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).