2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid

C16H15BrFNO2 — CID 63462003

IUPAC2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid
SMILESO=C(O)c1c2c(nc3cc(F)c(Br)cc13)CCCCCC2
InChIInChI=1S/C16H15BrFNO2/c17-11-7-10-14(8-12(11)18)19-13-6-4-2-1-3-5-9(13)15(10)16(20)21/h7-8H,1-6H2,(H,20,21)
InChIKeySZLDSWVSPSHEMM-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.49
Rot. Bonds1

About 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid

2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid (PubChem CID 63462003) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid
PubChem CID63462003
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid
SMILESO=C(O)c1c2c(nc3cc(F)c(Br)cc13)CCCCCC2
InChIInChI=1S/C16H15BrFNO2/c17-11-7-10-14(8-12(11)18)19-13-6-4-2-1-3-5-9(13)15(10)16(20)21/h7-8H,1-6H2,(H,20,21)
InChIKeySZLDSWVSPSHEMM-UHFFFAOYSA-N
XLogP4.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid?
The IUPAC name of 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid (CID 63462003) is 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid.
What is the SMILES notation for 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid?
The canonical SMILES for 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid is O=C(O)c1c2c(nc3cc(F)c(Br)cc13)CCCCCC2.
What is the InChIKey of 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid?
The InChIKey is SZLDSWVSPSHEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c17-11-7-10-14(8-12(11)18)19-13-6-4-2-1-3-5-9(13)15(10)16(20)21/h7-8H,1-6H2,(H,20,21).
What are the key properties of 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid?
2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid has a molecular weight of 352.20 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylic acid is sourced from PubChem (CID 63462003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).