(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

C22H19F3N2O5 — CID 118595307

IUPAC(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
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)[C@H]1C3CCC(C3)O[C@@H]1C2
InChIInChI=1S/C22H19F3N2O5/c23-10-4-14(24)12(15(25)5-10)6-26-22(31)13-7-27-8-16-17(9-1-2-11(3-9)32-16)20(29)18(27)21(30)19(13)28/h4-5,7,9,11,16-17,30H,1-3,6,8H2,(H,26,31)/t9?,11?,16-,17+/m1/s1
InChIKeyDMIXJAAUOYJVRE-LPESDHNQSA-N
MW448.40 g/mol
LogP2.28
Rot. Bonds3

About (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

(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 (PubChem CID 118595307) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118595307
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Name(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
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)[C@H]1C3CCC(C3)O[C@@H]1C2
InChIInChI=1S/C22H19F3N2O5/c23-10-4-14(24)12(15(25)5-10)6-26-22(31)13-7-27-8-16-17(9-1-2-11(3-9)32-16)20(29)18(27)21(30)19(13)28/h4-5,7,9,11,16-17,30H,1-3,6,8H2,(H,26,31)/t9?,11?,16-,17+/m1/s1
InChIKeyDMIXJAAUOYJVRE-LPESDHNQSA-N
XLogP2.28
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328202
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
(1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
CID 155145419
(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
(1R,11S)-14,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 129167043
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,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
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 147617742
(10R,11R)-11-ethyl-12,13-difluoro-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 130333439
(11S,16R)-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-17-thia-3,10-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-4,7-diene-5-carboxamide
CID 148777481
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)[C@H]1C3CCC(C3)O[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is DMIXJAAUOYJVRE-LPESDHNQSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c23-10-4-14(24)12(15(25)5-10)6-26-22(31)13-7-27-8-16-17(9-1-2-11(3-9)32-16)20(29)18(27)21(30)19(13)28/h4-5,7,9,11,16-17,30H,1-3,6,8H2,(H,26,31)/t9?,11?,16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118595307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).