(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

C21H16F5N3O4 — CID 129167043

IUPAC(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
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C2)C2C[C@@H]1C(F)(F)C2
InChIInChI=1S/C21H16F5N3O4/c22-9-2-12(23)10(13(24)3-9)5-27-19(32)11-6-28-7-14-8-1-15(21(25,26)4-8)29(14)20(33)16(28)18(31)17(11)30/h2-3,6,8,14-15,31H,1,4-5,7H2,(H,27,32)/t8?,14-,15-/m1/s1
InChIKeyYTLIEHYDKQQXPL-DXTAFBPTSA-N
MW469.37 g/mol
LogP2.15
Rot. Bonds3

About (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

(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 (PubChem CID 129167043) has the molecular formula C21H16F5N3O4 and a molecular weight of 469.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129167043
Molecular FormulaC21H16F5N3O4
Molecular Weight469.37 g/mol
Exact Mass469.11
IUPAC Name(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
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C2)C2C[C@@H]1C(F)(F)C2
InChIInChI=1S/C21H16F5N3O4/c22-9-2-12(23)10(13(24)3-9)5-27-19(32)11-6-28-7-14-8-1-15(21(25,26)4-8)29(14)20(33)16(28)18(31)17(11)30/h2-3,6,8,14-15,31H,1,4-5,7H2,(H,27,32)/t8?,14-,15-/m1/s1
InChIKeyYTLIEHYDKQQXPL-DXTAFBPTSA-N
XLogP2.15
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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
(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]-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
(13S)-14-ethyl-4-hydroxy-11,12,13-trimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130392325
(10R,12S,14S)-15-ethyl-4-hydroxy-11-methyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatetracyclo[8.5.0.03,8.012,14]pentadeca-3,6-diene-6-carboxamide
CID 122496281
(1R,11R,12S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-14,14-difluoro-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(1R,11R,12R,13S,14S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-13,14-difluoro-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;(11R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;(1R,11R,12R,14S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide;bis((11S)-N-[(2-fluoro-4-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide)
CID 162003705
tert-butyl (1S,3S,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,11S,12R)-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 161257265
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C2)C2C[C@@H]1C(F)(F)C2.
What is the InChIKey of (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?
The InChIKey is YTLIEHYDKQQXPL-DXTAFBPTSA-N. The full InChI is InChI=1S/C21H16F5N3O4/c22-9-2-12(23)10(13(24)3-9)5-27-19(32)11-6-28-7-14-8-1-15(21(25,26)4-8)29(14)20(33)16(28)18(31)17(11)30/h2-3,6,8,14-15,31H,1,4-5,7H2,(H,27,32)/t8?,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.37 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129167043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).