9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]

C16H14BrNO2 — CID 138675499

IUPAC9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]
SMILESCOc1ccc2c(n1)C1(CC1)Cc1ccc(Br)cc1O2
InChIInChI=1S/C16H14BrNO2/c1-19-14-5-4-12-15(18-14)16(6-7-16)9-10-2-3-11(17)8-13(10)20-12/h2-5,8H,6-7,9H2,1H3
InChIKeyAPHKUZZZHJXSAN-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.23
Rot. Bonds1

About 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]

9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane] (PubChem CID 138675499) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane].

Molecular Properties

Compound Name9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]
PubChem CID138675499
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]
SMILESCOc1ccc2c(n1)C1(CC1)Cc1ccc(Br)cc1O2
InChIInChI=1S/C16H14BrNO2/c1-19-14-5-4-12-15(18-14)16(6-7-16)9-10-2-3-11(17)8-13(10)20-12/h2-5,8H,6-7,9H2,1H3
InChIKeyAPHKUZZZHJXSAN-UHFFFAOYSA-N
XLogP4.23
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]?
The IUPAC name of 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane] (CID 138675499) is 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane].
What is the SMILES notation for 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]?
The canonical SMILES for 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane] is COc1ccc2c(n1)C1(CC1)Cc1ccc(Br)cc1O2.
What is the InChIKey of 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]?
The InChIKey is APHKUZZZHJXSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-19-14-5-4-12-15(18-14)16(6-7-16)9-10-2-3-11(17)8-13(10)20-12/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]?
9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane] has a molecular weight of 332.20 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane] is sourced from PubChem (CID 138675499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).