(1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate

C22H17F3N3O5- — CID 162486028

IUPAC(1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@@H](C2)O[C@@H]2CCC23C[C@@H]13
InChIInChI=1S/C22H18F3N3O5/c23-9-3-12(24)10(13(25)4-9)6-26-20(31)11-7-27-8-16-28(21(32)17(27)19(30)18(11)29)14-5-22(14)2-1-15(22)33-16/h3-4,7,14-16,30H,1-2,5-6,8H2,(H,26,31)/p-1/t14-,15-,16-,22?/m1/s1
InChIKeyHDRXHGCRLDCHOD-SDSBVGIUSA-M
MW460.39 g/mol
LogP1.00
Rot. Bonds3

About (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate

(1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate (PubChem CID 162486028) has the molecular formula C22H17F3N3O5- and a molecular weight of 460.39 g/mol. Its IUPAC name is (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate.

Molecular Properties

Compound Name(1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate
PubChem CID162486028
Molecular FormulaC22H17F3N3O5-
Molecular Weight460.39 g/mol
Exact Mass460.11
IUPAC Name(1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@@H](C2)O[C@@H]2CCC23C[C@@H]13
InChIInChI=1S/C22H18F3N3O5/c23-9-3-12(24)10(13(25)4-9)6-26-20(31)11-7-27-8-16-28(21(32)17(27)19(30)18(11)29)14-5-22(14)2-1-15(22)33-16/h3-4,7,14-16,30H,1-2,5-6,8H2,(H,26,31)/p-1/t14-,15-,16-,22?/m1/s1
InChIKeyHDRXHGCRLDCHOD-SDSBVGIUSA-M
XLogP1.00
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate with MolForge

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Related Compounds

(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
(2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide
CID 138501359
(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
(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
(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
(12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane
CID 169200173
(5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713672
(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
(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
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
sodium (3S,7R)-5,5-dideuterio-13-[[dideuterio-(2,4-difluorophenyl)methyl]carbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate
CID 169439334
(3R,5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5,6-diphenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713683

Frequently Asked Questions

What is the IUPAC name of (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate?
The IUPAC name of (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate (CID 162486028) is (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate.
What is the SMILES notation for (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate?
The canonical SMILES for (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@@H](C2)O[C@@H]2CCC23C[C@@H]13.
What is the InChIKey of (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate?
The InChIKey is HDRXHGCRLDCHOD-SDSBVGIUSA-M. The full InChI is InChI=1S/C22H18F3N3O5/c23-9-3-12(24)10(13(25)4-9)6-26-20(31)11-7-27-8-16-28(21(32)17(27)19(30)18(11)29)14-5-22(14)2-1-15(22)33-16/h3-4,7,14-16,30H,1-2,5-6,8H2,(H,26,31)/p-1/t14-,15-,16-,22?/m1/s1.
What are the key properties of (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate?
(1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate has a molecular weight of 460.39 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate is sourced from PubChem (CID 162486028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).