(5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

C24H26FNO4 — CID 139336149

IUPAC(5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(C3CCC3)c3c2CCO3)-c2c(F)c(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H26FNO4/c1-24(2,3)18-10-15-13-7-8-30-22(13)14(12-5-4-6-12)9-16(15)20-19(25)21(27)17(23(28)29)11-26(18)20/h9,11-12,18H,4-8,10H2,1-3H3,(H,28,29)/t18-/m0/s1
InChIKeyKQKOJMZRISFNJB-SFHVURJKSA-N
MW411.47 g/mol
LogP4.70
Rot. Bonds2

About (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

(5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (PubChem CID 139336149) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
PubChem CID139336149
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name(5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(C3CCC3)c3c2CCO3)-c2c(F)c(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H26FNO4/c1-24(2,3)18-10-15-13-7-8-30-22(13)14(12-5-4-6-12)9-16(15)20-19(25)21(27)17(23(28)29)11-26(18)20/h9,11-12,18H,4-8,10H2,1-3H3,(H,28,29)/t18-/m0/s1
InChIKeyKQKOJMZRISFNJB-SFHVURJKSA-N
XLogP4.70
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid with MolForge

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Related Compounds

(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
(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
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)-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
(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
(2R,6S)-15-cyclopentyl-3,5,5-trimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(20),8,11,13,15-pentaene-9-carboxylic acid
CID 142624454
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The IUPAC name of (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) is (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.
What is the SMILES notation for (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The canonical SMILES for (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(cc(C3CCC3)c3c2CCO3)-c2c(F)c(=O)c(C(=O)O)cn21.
What is the InChIKey of (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The InChIKey is KQKOJMZRISFNJB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-24(2,3)18-10-15-13-7-8-30-22(13)14(12-5-4-6-12)9-16(15)20-19(25)21(27)17(23(28)29)11-26(18)20/h9,11-12,18H,4-8,10H2,1-3H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
(5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid has a molecular weight of 411.47 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-12-cyclobutyl-10-fluoro-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 139336149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).