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

C23H20FN3O4 — CID 146470642

IUPAC(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(oc3c(-c4cn[nH]c4)cccc23)-c2c(F)c(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H20FN3O4/c1-23(2,3)16-7-14-13-6-4-5-12(11-8-25-26-9-11)20(13)31-21(14)18-17(24)19(28)15(22(29)30)10-27(16)18/h4-6,8-10,16H,7H2,1-3H3,(H,25,26)(H,29,30)/t16-/m0/s1
InChIKeyBBFNSOZHBMCKHR-INIZCTEOSA-N
MW421.43 g/mol
LogP4.63
Rot. Bonds2

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

(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (PubChem CID 146470642) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-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-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
PubChem CID146470642
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(oc3c(-c4cn[nH]c4)cccc23)-c2c(F)c(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H20FN3O4/c1-23(2,3)16-7-14-13-6-4-5-12(11-8-25-26-9-11)20(13)31-21(14)18-17(24)19(28)15(22(29)30)10-27(16)18/h4-6,8-10,16H,7H2,1-3H3,(H,25,26)(H,29,30)/t16-/m0/s1
InChIKeyBBFNSOZHBMCKHR-INIZCTEOSA-N
XLogP4.63
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-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-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (CID 146470642) is (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(oc3c(-c4cn[nH]c4)cccc23)-c2c(F)c(=O)c(C(=O)O)cn21.
What is the InChIKey of (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The InChIKey is BBFNSOZHBMCKHR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-23(2,3)16-7-14-13-6-4-5-12(11-8-25-26-9-11)20(13)31-21(14)18-17(24)19(28)15(22(29)30)10-27(16)18/h4-6,8-10,16H,7H2,1-3H3,(H,25,26)(H,29,30)/t16-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
(6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-1-fluoro-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146470642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).