(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

C22H20F3N3O4 — CID 90328221

IUPAC(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
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2[C@@H]4CC([C@H](F)C4)[C@@H]2C3)c(F)c1
InChIInChI=1S/C22H20F3N3O4/c1-9-2-14(23)12(15(24)3-9)6-26-21(31)13-7-27-8-17-11-4-10(5-16(11)25)28(17)22(32)18(27)20(30)19(13)29/h2-3,7,10-11,16-17,30H,4-6,8H2,1H3,(H,26,31)/t10-,11?,16-,17+/m1/s1
InChIKeyZYHWLYBSCNBDBZ-MJEJZJNXSA-N
MW447.41 g/mol
LogP2.03
Rot. Bonds3

About (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

(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 (PubChem CID 90328221) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90328221
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name(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
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2[C@@H]4CC([C@H](F)C4)[C@@H]2C3)c(F)c1
InChIInChI=1S/C22H20F3N3O4/c1-9-2-14(23)12(15(24)3-9)6-26-21(31)13-7-27-8-17-11-4-10(5-16(11)25)28(17)22(32)18(27)20(30)19(13)29/h2-3,7,10-11,16-17,30H,4-6,8H2,1H3,(H,26,31)/t10-,11?,16-,17+/m1/s1
InChIKeyZYHWLYBSCNBDBZ-MJEJZJNXSA-N
XLogP2.03
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
(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
(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,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
(1S,11S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-11-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 158865909
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2[C@@H]4CC([C@H](F)C4)[C@@H]2C3)c(F)c1.
What is the InChIKey of (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?
The InChIKey is ZYHWLYBSCNBDBZ-MJEJZJNXSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-9-2-14(23)12(15(24)3-9)6-26-21(31)13-7-27-8-17-11-4-10(5-16(11)25)28(17)22(32)18(27)20(30)19(13)29/h2-3,7,10-11,16-17,30H,4-6,8H2,1H3,(H,26,31)/t10-,11?,16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90328221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).