(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide

C84H80Cl4F4N8O20 — CID 158598776

IUPAC(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide
SMILESC[C@@]12CCCO[C@@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.C[C@@]12CCCO[C@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.C[C@]12CCCO[C@@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.C[C@]12CCCO[C@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O
InChIInChI=1S/4C21H20ClFN2O5/c4*1-21-6-3-7-30-14(21)10-25-9-12(17(26)18(27)16(25)19(21)28)20(29)24-8-11-4-2-5-13(22)15(11)23/h4*2,4-5,9,14,27H,3,6-8,10H2,1H3,(H,24,29)/t2*14-,21+;2*14-,21-/m1010/s1
InChIKeyHVJCXDZHHCBWLI-ARYGMFSWSA-N
MW1739.40 g/mol
LogP10.63
Rot. Bonds12

About (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide

(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide (PubChem CID 158598776) has the molecular formula C84H80Cl4F4N8O20 and a molecular weight of 1739.40 g/mol. Its IUPAC name is (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide.

Molecular Properties

Compound Name(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide
PubChem CID158598776
Molecular FormulaC84H80Cl4F4N8O20
Molecular Weight1739.40 g/mol
Exact Mass1736.42
IUPAC Name(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide
SMILESC[C@@]12CCCO[C@@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.C[C@@]12CCCO[C@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.C[C@]12CCCO[C@@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.C[C@]12CCCO[C@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O
InChIInChI=1S/4C21H20ClFN2O5/c4*1-21-6-3-7-30-14(21)10-25-9-12(17(26)18(27)16(25)19(21)28)20(29)24-8-11-4-2-5-13(22)15(11)23/h4*2,4-5,9,14,27H,3,6-8,10H2,1H3,(H,24,29)/t2*14-,21+;2*14-,21-/m1010/s1
InChIKeyHVJCXDZHHCBWLI-ARYGMFSWSA-N
XLogP10.63
TPSA390.52 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms120
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001739.40
LogP ≤ 510.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide?
The IUPAC name of (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide (CID 158598776) is (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide.
What is the SMILES notation for (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide?
The canonical SMILES for (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide is C[C@@]12CCCO[C@@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.C[C@@]12CCCO[C@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.C[C@]12CCCO[C@@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.C[C@]12CCCO[C@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.
What is the InChIKey of (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide?
The InChIKey is HVJCXDZHHCBWLI-ARYGMFSWSA-N. The full InChI is InChI=1S/4C21H20ClFN2O5/c4*1-21-6-3-7-30-14(21)10-25-9-12(17(26)18(27)16(25)19(21)28)20(29)24-8-11-4-2-5-13(22)15(11)23/h4*2,4-5,9,14,27H,3,6-8,10H2,1H3,(H,24,29)/t2*14-,21+;2*14-,21-/m1010/s1.
What are the key properties of (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide?
(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide has a molecular weight of 1739.40 g/mol, XLogP of 10.63, 12 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide is sourced from PubChem (CID 158598776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).