(12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide

C22H21F3N2O5 — CID 144818426

IUPAC(12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
SMILESCC12CCCCO[C@@H]1Cn1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C22H21F3N2O5/c1-22-4-2-3-5-32-16(22)10-27-9-13(18(28)19(29)17(27)20(22)30)21(31)26-8-12-14(24)6-11(23)7-15(12)25/h6-7,9,16,29H,2-5,8,10H2,1H3,(H,26,31)/t16-,22?/m1/s1
InChIKeyXTLYIQZSBXVSNW-XESZBRCGSA-N
MW450.41 g/mol
LogP2.67
Rot. Bonds3

About (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide

(12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide (PubChem CID 144818426) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide.

Molecular Properties

Compound Name(12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
PubChem CID144818426
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Name(12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
SMILESCC12CCCCO[C@@H]1Cn1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C22H21F3N2O5/c1-22-4-2-3-5-32-16(22)10-27-9-13(18(28)19(29)17(27)20(22)30)21(31)26-8-12-14(24)6-11(23)7-15(12)25/h6-7,9,16,29H,2-5,8,10H2,1H3,(H,26,31)/t16-,22?/m1/s1
InChIKeyXTLYIQZSBXVSNW-XESZBRCGSA-N
XLogP2.67
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(2R)-N-[(2,6-difluorophenyl)methyl]-9-hydroxy-2-methyl-8,10-dioxo-1,2,4,5,6,7-hexahydropyrido[1,2-d][1,4]oxazecine-11-carboxamide
CID 134218271
(10S,14R)-4-hydroxy-10,14-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 130391719
(1R,11R,16R)-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-diene-5-carboxamide
CID 138501552
ethane;4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 144774314
(2S,11S)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-9-azatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 118595307
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 123142412
(1S,11S,12R,13R,15S)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 86765125
(1S)-1-ethyl-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145985
9-hydroxy-2-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 118183409
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101

Frequently Asked Questions

What is the IUPAC name of (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide?
The IUPAC name of (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide (CID 144818426) is (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide.
What is the SMILES notation for (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide?
The canonical SMILES for (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide is CC12CCCCO[C@@H]1Cn1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O.
What is the InChIKey of (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide?
The InChIKey is XTLYIQZSBXVSNW-XESZBRCGSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-22-4-2-3-5-32-16(22)10-27-9-13(18(28)19(29)17(27)20(22)30)21(31)26-8-12-14(24)6-11(23)7-15(12)25/h6-7,9,16,29H,2-5,8,10H2,1H3,(H,26,31)/t16-,22?/m1/s1.
What are the key properties of (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide?
(12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide has a molecular weight of 450.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide is sourced from PubChem (CID 144818426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).