(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide

C21H22ClFN2O5 — CID 134218240

IUPAC(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide
SMILESC[C@]12CCCO[C@@H]1CN1C=C(C(=O)NCc3cccc(Cl)c3F)C(O)C(=O)C1=C2O
InChIInChI=1S/C21H22ClFN2O5/c1-21-6-3-7-30-14(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/h2,4-5,9,14,17,26,28H,3,6-8,10H2,1H3,(H,24,29)/t14-,17?,21+/m1/s1
InChIKeyALKYHWSQJUMTRC-YXIABOGGSA-N
MW436.87 g/mol
LogP2.19
Rot. Bonds3

About (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide

(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide (PubChem CID 134218240) has the molecular formula C21H22ClFN2O5 and a molecular weight of 436.87 g/mol. Its IUPAC name is (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide.

Molecular Properties

Compound Name(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide
PubChem CID134218240
Molecular FormulaC21H22ClFN2O5
Molecular Weight436.87 g/mol
Exact Mass436.12
IUPAC Name(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide
SMILESC[C@]12CCCO[C@@H]1CN1C=C(C(=O)NCc3cccc(Cl)c3F)C(O)C(=O)C1=C2O
InChIInChI=1S/C21H22ClFN2O5/c1-21-6-3-7-30-14(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/h2,4-5,9,14,17,26,28H,3,6-8,10H2,1H3,(H,24,29)/t14-,17?,21+/m1/s1
InChIKeyALKYHWSQJUMTRC-YXIABOGGSA-N
XLogP2.19
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
CID 159553800
N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,5,12,12a-tetrahydrooxepino[3,2-b]quinolizine-9-carboxamide
CID 123862018
(1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide
CID 155468381
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
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CID 114489088
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CID 115703996
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CID 166618840
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114489125
(2R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129395726
N-[(3-chloro-2-fluorophenyl)methyl]-2-(cyclobutylmethylamino)acetamide
CID 130299685
N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclobutyl(formyl)amino]acetamide
CID 166957676

Frequently Asked Questions

What is the IUPAC name of (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide?
The IUPAC name of (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide (CID 134218240) is (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide.
What is the SMILES notation for (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide?
The canonical SMILES for (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide is C[C@]12CCCO[C@@H]1CN1C=C(C(=O)NCc3cccc(Cl)c3F)C(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide?
The InChIKey is ALKYHWSQJUMTRC-YXIABOGGSA-N. The full InChI is InChI=1S/C21H22ClFN2O5/c1-21-6-3-7-30-14(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/h2,4-5,9,14,17,26,28H,3,6-8,10H2,1H3,(H,24,29)/t14-,17?,21+/m1/s1.
What are the key properties of (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide?
(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide has a molecular weight of 436.87 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide is sourced from PubChem (CID 134218240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).