(10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid

C22H18BrNO3 — CID 175328862

IUPAC(10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid
SMILESO=C(O)/C1=C(\c2ccccc2)c2c([nH]c3cc(Br)ccc3c2=O)CCCC1
InChIInChI=1S/C22H18BrNO3/c23-14-10-11-15-18(12-14)24-17-9-5-4-8-16(22(26)27)19(20(17)21(15)25)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H,24,25)(H,26,27)/b19-16+
InChIKeyGPBPQYDBPZOJPI-KNTRCKAVSA-N
MW424.29 g/mol
LogP4.90
Rot. Bonds2

About (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid

(10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid (PubChem CID 175328862) has the molecular formula C22H18BrNO3 and a molecular weight of 424.29 g/mol. Its IUPAC name is (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid.

Molecular Properties

Compound Name(10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid
PubChem CID175328862
Molecular FormulaC22H18BrNO3
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC Name(10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid
SMILESO=C(O)/C1=C(\c2ccccc2)c2c([nH]c3cc(Br)ccc3c2=O)CCCC1
InChIInChI=1S/C22H18BrNO3/c23-14-10-11-15-18(12-14)24-17-9-5-4-8-16(22(26)27)19(20(17)21(15)25)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H,24,25)(H,26,27)/b19-16+
InChIKeyGPBPQYDBPZOJPI-KNTRCKAVSA-N
XLogP4.90
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid?
The IUPAC name of (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid (CID 175328862) is (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid.
What is the SMILES notation for (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid?
The canonical SMILES for (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid is O=C(O)/C1=C(\c2ccccc2)c2c([nH]c3cc(Br)ccc3c2=O)CCCC1.
What is the InChIKey of (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid?
The InChIKey is GPBPQYDBPZOJPI-KNTRCKAVSA-N. The full InChI is InChI=1S/C22H18BrNO3/c23-14-10-11-15-18(12-14)24-17-9-5-4-8-16(22(26)27)19(20(17)21(15)25)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H,24,25)(H,26,27)/b19-16+.
What are the key properties of (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid?
(10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid has a molecular weight of 424.29 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-3-bromo-12-oxo-11-phenyl-6,7,8,9-tetrahydro-5H-cycloocta[b]quinoline-10-carboxylic acid is sourced from PubChem (CID 175328862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).