(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

C23H19FN2O4S — CID 146470617

IUPAC(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(oc3c(-c4cnsc4)cccc23)-c2c(F)c(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H19FN2O4S/c1-23(2,3)16-7-14-13-6-4-5-12(11-8-25-31-10-11)20(13)30-21(14)18-17(24)19(27)15(22(28)29)9-26(16)18/h4-6,8-10,16H,7H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyQWODJEBPZMIRRN-INIZCTEOSA-N
MW438.48 g/mol
LogP5.37
Rot. Bonds2

About (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (PubChem CID 146470617) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
PubChem CID146470617
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(oc3c(-c4cnsc4)cccc23)-c2c(F)c(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H19FN2O4S/c1-23(2,3)16-7-14-13-6-4-5-12(11-8-25-31-10-11)20(13)30-21(14)18-17(24)19(27)15(22(28)29)9-26(16)18/h4-6,8-10,16H,7H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyQWODJEBPZMIRRN-INIZCTEOSA-N
XLogP5.37
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (CID 146470617) is (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(oc3c(-c4cnsc4)cccc23)-c2c(F)c(=O)c(C(=O)O)cn21.
What is the InChIKey of (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The InChIKey is QWODJEBPZMIRRN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-23(2,3)16-7-14-13-6-4-5-12(11-8-25-31-10-11)20(13)30-21(14)18-17(24)19(27)15(22(28)29)9-26(16)18/h4-6,8-10,16H,7H2,1-3H3,(H,28,29)/t16-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1,2-thiazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146470617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).