(6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone

C18H14BrN3O2 — CID 100668081

IUPAC(6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone
SMILESO=C(c1ccn(-c2ccccc2)n1)N1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H14BrN3O2/c19-13-6-7-17-16(12-13)21(10-11-24-17)18(23)15-8-9-22(20-15)14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyIUOMURJTPXKOQB-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.67
Rot. Bonds2

About (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone

(6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone (PubChem CID 100668081) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone
PubChem CID100668081
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone
SMILESO=C(c1ccn(-c2ccccc2)n1)N1CCOc2ccc(Br)cc21
InChIInChI=1S/C18H14BrN3O2/c19-13-6-7-17-16(12-13)21(10-11-24-17)18(23)15-8-9-22(20-15)14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyIUOMURJTPXKOQB-UHFFFAOYSA-N
XLogP3.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone (CID 100668081) is (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone is O=C(c1ccn(-c2ccccc2)n1)N1CCOc2ccc(Br)cc21.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone?
The InChIKey is IUOMURJTPXKOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c19-13-6-7-17-16(12-13)21(10-11-24-17)18(23)15-8-9-22(20-15)14-4-2-1-3-5-14/h1-9,12H,10-11H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone?
(6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone has a molecular weight of 384.23 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 100668081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).