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

C24H22FN3O4 — CID 146470672

IUPAC(6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCn1cc(-c2cccc3c4c(oc23)-c2c(F)c(=O)c(C(=O)O)cn2[C@H](C(C)(C)C)C4)cn1
InChIInChI=1S/C24H22FN3O4/c1-24(2,3)17-8-15-14-7-5-6-13(12-9-26-27(4)10-12)21(14)32-22(15)19-18(25)20(29)16(23(30)31)11-28(17)19/h5-7,9-11,17H,8H2,1-4H3,(H,30,31)/t17-/m0/s1
InChIKeyZUUXDWIJWRMPPN-KRWDZBQOSA-N
MW435.46 g/mol
LogP4.64
Rot. Bonds2

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

(6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (PubChem CID 146470672) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is (6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
PubChem CID146470672
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name(6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCn1cc(-c2cccc3c4c(oc23)-c2c(F)c(=O)c(C(=O)O)cn2[C@H](C(C)(C)C)C4)cn1
InChIInChI=1S/C24H22FN3O4/c1-24(2,3)17-8-15-14-7-5-6-13(12-9-26-27(4)10-12)21(14)32-22(15)19-18(25)20(29)16(23(30)31)11-28(17)19/h5-7,9-11,17H,8H2,1-4H3,(H,30,31)/t17-/m0/s1
InChIKeyZUUXDWIJWRMPPN-KRWDZBQOSA-N
XLogP4.64
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (CID 146470672) is (6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is Cn1cc(-c2cccc3c4c(oc23)-c2c(F)c(=O)c(C(=O)O)cn2[C@H](C(C)(C)C)C4)cn1.
What is the InChIKey of (6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The InChIKey is ZUUXDWIJWRMPPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-24(2,3)17-8-15-14-7-5-6-13(12-9-26-27(4)10-12)21(14)32-22(15)19-18(25)20(29)16(23(30)31)11-28(17)19/h5-7,9-11,17H,8H2,1-4H3,(H,30,31)/t17-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
(6S)-6-tert-butyl-1-fluoro-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 4.64, 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-11-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146470672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).