(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

C22H18F3N3O4 — CID 86765125

IUPAC(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
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C2)[C@@H]2C[C@H]1[C@H]1C[C@@H]21
InChIInChI=1S/C22H18F3N3O4/c23-8-1-14(24)12(15(25)2-8)5-26-21(31)13-6-27-7-17-11-4-16(10-3-9(10)11)28(17)22(32)18(27)20(30)19(13)29/h1-2,6,9-11,16-17,30H,3-5,7H2,(H,26,31)/t9-,10+,11-,16+,17-/m1/s1
InChIKeyIIRDVSLKIPYDNY-YMWGYPLBSA-N
MW445.40 g/mol
LogP1.76
Rot. Bonds3

About (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

(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 (PubChem CID 86765125) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86765125
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name(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
SMILESO=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C2)[C@@H]2C[C@H]1[C@H]1C[C@@H]21
InChIInChI=1S/C22H18F3N3O4/c23-8-1-14(24)12(15(25)2-8)5-26-21(31)13-6-27-7-17-11-4-16(10-3-9(10)11)28(17)22(32)18(27)20(30)19(13)29/h1-2,6,9-11,16-17,30H,3-5,7H2,(H,26,31)/t9-,10+,11-,16+,17-/m1/s1
InChIKeyIIRDVSLKIPYDNY-YMWGYPLBSA-N
XLogP1.76
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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,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
(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
(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
(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
(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
(1R,11R,13R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-13-fluoro-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328221
(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
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
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,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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C2)[C@@H]2C[C@H]1[C@H]1C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is IIRDVSLKIPYDNY-YMWGYPLBSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c23-8-1-14(24)12(15(25)2-8)5-26-21(31)13-6-27-7-17-11-4-16(10-3-9(10)11)28(17)22(32)18(27)20(30)19(13)29/h1-2,6,9-11,16-17,30H,3-5,7H2,(H,26,31)/t9-,10+,11-,16+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.40 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86765125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).