(6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid

C21H22FNO5 — CID 153411346

IUPAC(6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
SMILESCc1cc2c(c3c1OCCO3)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-2
InChIInChI=1S/C21H22FNO5/c1-10-7-11-12(19-18(10)27-5-6-28-19)8-14(21(2,3)4)23-9-13(20(25)26)17(24)15(22)16(11)23/h7,9,14H,5-6,8H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyGLICORYUEVQRCR-AWEZNQCLSA-N
MW387.41 g/mol
LogP3.58
Rot. Bonds1

About (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid

(6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid (PubChem CID 153411346) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
PubChem CID153411346
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name(6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
SMILESCc1cc2c(c3c1OCCO3)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-2
InChIInChI=1S/C21H22FNO5/c1-10-7-11-12(19-18(10)27-5-6-28-19)8-14(21(2,3)4)23-9-13(20(25)26)17(24)15(22)16(11)23/h7,9,14H,5-6,8H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyGLICORYUEVQRCR-AWEZNQCLSA-N
XLogP3.58
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid with MolForge

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Related Compounds

(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
(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-12-methyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 153411344
(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
(6R)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134223959
6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
CID 146470787
(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane
CID 158770990
(6S)-6-tert-butyl-1-fluoro-11-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
CID 146470768
(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328741
(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
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
(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134210692

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
The IUPAC name of (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid (CID 153411346) is (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid is Cc1cc2c(c3c1OCCO3)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-2.
What is the InChIKey of (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
The InChIKey is GLICORYUEVQRCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-10-7-11-12(19-18(10)27-5-6-28-19)8-14(21(2,3)4)23-9-13(20(25)26)17(24)15(22)16(11)23/h7,9,14H,5-6,8H2,1-4H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
(6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid is sourced from PubChem (CID 153411346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).