(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

C20H20BrNO4 — CID 139328741

IUPAC(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(Br)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C20H20BrNO4/c1-20(2,3)17-7-11-10-4-5-26-18(10)14(21)6-12(11)15-8-16(23)13(19(24)25)9-22(15)17/h6,8-9,17H,4-5,7H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyDATPQKXXKDEOIR-KRWDZBQOSA-N
MW418.29 g/mol
LogP4.05
Rot. Bonds1

About (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (PubChem CID 139328741) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
PubChem CID139328741
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(Br)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C20H20BrNO4/c1-20(2,3)17-7-11-10-4-5-26-18(10)14(21)6-12(11)15-8-16(23)13(19(24)25)9-22(15)17/h6,8-9,17H,4-5,7H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyDATPQKXXKDEOIR-KRWDZBQOSA-N
XLogP4.05
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid with MolForge

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Related Compounds

(5S)-5-tert-butyl-12-methyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 153411344
5-tert-butyl-9-oxo-12-pyrrolidin-1-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336179
(5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328891
(5S)-5-tert-butyl-9-oxo-12-(1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328975
(5S)-5-tert-butyl-12-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328902
(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 153411345
(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 139342123
(5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336149
(5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471803
12-(3,3-difluoroazetidin-1-yl)-5-(2,2-dimethylpropyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336213
18-tert-butyl-6-methyl-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 146918129
(5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 155472006

Frequently Asked Questions

What is the IUPAC name of (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The IUPAC name of (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (CID 139328741) is (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.
What is the SMILES notation for (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The canonical SMILES for (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(cc(Br)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The InChIKey is DATPQKXXKDEOIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-20(2,3)17-7-11-10-4-5-26-18(10)14(21)6-12(11)15-8-16(23)13(19(24)25)9-22(15)17/h6,8-9,17H,4-5,7H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid has a molecular weight of 418.29 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 139328741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).