(1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C23H23F3N4O5 — CID 130429408

IUPAC(1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3ncccc3C(F)(F)F)c1=O)C[C@@H]1O[C@H]3CC[C@H]([C@H]3C)N1C2=O
InChIInChI=1S/C23H23F3N4O5/c1-11-15-5-6-16(11)35-17-10-29-9-12(19(31)20(34-2)18(29)22(33)30(15)17)21(32)28-8-14-13(23(24,25)26)4-3-7-27-14/h3-4,7,9,11,15-17H,5-6,8,10H2,1-2H3,(H,28,32)/t11-,15-,16+,17+/m1/s1
InChIKeyIKWPUEFGJSEZDG-JKEMJCCQSA-N
MW492.45 g/mol
LogP2.18
Rot. Bonds4

About (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

(1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 130429408) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
PubChem CID130429408
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name(1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3ncccc3C(F)(F)F)c1=O)C[C@@H]1O[C@H]3CC[C@H]([C@H]3C)N1C2=O
InChIInChI=1S/C23H23F3N4O5/c1-11-15-5-6-16(11)35-17-10-29-9-12(19(31)20(34-2)18(29)22(33)30(15)17)21(32)28-8-14-13(23(24,25)26)4-3-7-27-14/h3-4,7,9,11,15-17H,5-6,8,10H2,1-2H3,(H,28,32)/t11-,15-,16+,17+/m1/s1
InChIKeyIKWPUEFGJSEZDG-JKEMJCCQSA-N
XLogP2.18
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide with MolForge

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Related Compounds

(1R,11S,13S,16R)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-14,16-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 129167006
(3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium
CID 161432776
(1S,13S,14R,15S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14,15-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130206899
(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
CID 126542296
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-(hydroxymethoxy)-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 70928884
(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
CID 130392515
(3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 144787740
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 123742686
magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide
CID 158634351
(3S,7R)-N-[1-(2,4-difluorophenyl)cyclopropyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 90311813
(3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane
CID 161232599

Frequently Asked Questions

What is the IUPAC name of (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The IUPAC name of (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 130429408) is (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The canonical SMILES for (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is COc1c2n(cc(C(=O)NCc3ncccc3C(F)(F)F)c1=O)C[C@@H]1O[C@H]3CC[C@H]([C@H]3C)N1C2=O.
What is the InChIKey of (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The InChIKey is IKWPUEFGJSEZDG-JKEMJCCQSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c1-11-15-5-6-16(11)35-17-10-29-9-12(19(31)20(34-2)18(29)22(33)30(15)17)21(32)28-8-14-13(23(24,25)26)4-3-7-27-14/h3-4,7,9,11,15-17H,5-6,8,10H2,1-2H3,(H,28,32)/t11-,15-,16+,17+/m1/s1.
What are the key properties of (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
(1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 492.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,13S,16R)-5-methoxy-16-methyl-3,6-dioxo-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 130429408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).