(5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide

C23H19ClFN3O3 — CID 127052275

IUPAC(5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide
SMILESNC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@@H]21
InChIInChI=1S/C23H19ClFN3O3/c24-14-5-3-4-12(19(14)25)8-11-9-13-16(22(26)30)17-15-6-1-2-7-28(15)23(31)18(17)21(29)20(13)27-10-11/h3-5,9-10,15,29H,1-2,6-8H2,(H2,26,30)/t15-/m0/s1
InChIKeyIJMJMINUWKUWGH-HNNXBMFYSA-N
MW439.87 g/mol
LogP4.10
Rot. Bonds3

About (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide

(5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide (PubChem CID 127052275) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide.

Molecular Properties

Compound Name(5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide
PubChem CID127052275
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name(5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide
SMILESNC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@@H]21
InChIInChI=1S/C23H19ClFN3O3/c24-14-5-3-4-12(19(14)25)8-11-9-13-16(22(26)30)17-15-6-1-2-7-28(15)23(31)18(17)21(29)20(13)27-10-11/h3-5,9-10,15,29H,1-2,6-8H2,(H2,26,30)/t15-/m0/s1
InChIKeyIJMJMINUWKUWGH-HNNXBMFYSA-N
XLogP4.10
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide?
The IUPAC name of (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide (CID 127052275) is (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide.
What is the SMILES notation for (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide?
The canonical SMILES for (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide is NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@@H]21.
What is the InChIKey of (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide?
The InChIKey is IJMJMINUWKUWGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c24-14-5-3-4-12(19(14)25)8-11-9-13-16(22(26)30)17-15-6-1-2-7-28(15)23(31)18(17)21(29)20(13)27-10-11/h3-5,9-10,15,29H,1-2,6-8H2,(H2,26,30)/t15-/m0/s1.
What are the key properties of (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide?
(5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide has a molecular weight of 439.87 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5bS)-3-[(3-chloro-2-fluorophenyl)methyl]-12-hydroxy-11-oxo-6,7,8,9-tetrahydro-5bH-indolizino[1,2-g]quinoline-5-carboxamide is sourced from PubChem (CID 127052275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).