8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine

C16H8Br2ClFN4O — CID 141169270

IUPAC8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine
SMILESFc1cc(Br)c2c(c1)COC(c1cc(Br)nn1-c1ncccc1Cl)=N2
InChIInChI=1S/C16H8Br2ClFN4O/c17-10-5-9(20)4-8-7-25-16(22-14(8)10)12-6-13(18)23-24(12)15-11(19)2-1-3-21-15/h1-6H,7H2
InChIKeyWWQJCGJKAWFMBO-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.19
Rot. Bonds2

About 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine

8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine (PubChem CID 141169270) has the molecular formula C16H8Br2ClFN4O and a molecular weight of 486.53 g/mol. Its IUPAC name is 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine.

Molecular Properties

Compound Name8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine
PubChem CID141169270
Molecular FormulaC16H8Br2ClFN4O
Molecular Weight486.53 g/mol
Exact Mass483.87
IUPAC Name8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine
SMILESFc1cc(Br)c2c(c1)COC(c1cc(Br)nn1-c1ncccc1Cl)=N2
InChIInChI=1S/C16H8Br2ClFN4O/c17-10-5-9(20)4-8-7-25-16(22-14(8)10)12-6-13(18)23-24(12)15-11(19)2-1-3-21-15/h1-6H,7H2
InChIKeyWWQJCGJKAWFMBO-UHFFFAOYSA-N
XLogP5.19
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine?
The IUPAC name of 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine (CID 141169270) is 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine.
What is the SMILES notation for 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine?
The canonical SMILES for 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine is Fc1cc(Br)c2c(c1)COC(c1cc(Br)nn1-c1ncccc1Cl)=N2.
What is the InChIKey of 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine?
The InChIKey is WWQJCGJKAWFMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2ClFN4O/c17-10-5-9(20)4-8-7-25-16(22-14(8)10)12-6-13(18)23-24(12)15-11(19)2-1-3-21-15/h1-6H,7H2.
What are the key properties of 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine?
8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine has a molecular weight of 486.53 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-fluoro-4H-3,1-benzoxazine is sourced from PubChem (CID 141169270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).