3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine

C12H12BrFN4O2 — CID 175218885

IUPAC3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine
SMILESCOc1ncc(-n2nc(Br)c3c2NCOCC3)cc1F
InChIInChI=1S/C12H12BrFN4O2/c1-19-12-9(14)4-7(5-15-12)18-11-8(10(13)17-18)2-3-20-6-16-11/h4-5,16H,2-3,6H2,1H3
InChIKeyZIRJUGDNBPRUCQ-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.12
Rot. Bonds2

About 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine

3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine (PubChem CID 175218885) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine.

Molecular Properties

Compound Name3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine
PubChem CID175218885
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine
SMILESCOc1ncc(-n2nc(Br)c3c2NCOCC3)cc1F
InChIInChI=1S/C12H12BrFN4O2/c1-19-12-9(14)4-7(5-15-12)18-11-8(10(13)17-18)2-3-20-6-16-11/h4-5,16H,2-3,6H2,1H3
InChIKeyZIRJUGDNBPRUCQ-UHFFFAOYSA-N
XLogP2.12
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine?
The IUPAC name of 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine (CID 175218885) is 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine.
What is the SMILES notation for 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine?
The canonical SMILES for 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine is COc1ncc(-n2nc(Br)c3c2NCOCC3)cc1F.
What is the InChIKey of 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine?
The InChIKey is ZIRJUGDNBPRUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c1-19-12-9(14)4-7(5-15-12)18-11-8(10(13)17-18)2-3-20-6-16-11/h4-5,16H,2-3,6H2,1H3.
What are the key properties of 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine?
3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine has a molecular weight of 343.16 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-fluoro-6-methoxy-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine is sourced from PubChem (CID 175218885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).