(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane

C21H26F3N3O5S — CID 158774046

IUPAC(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane
SMILESC.C.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CCOC[C@@H]2C1.S
InChIInChI=1S/C19H16F3N3O5.2CH4.H2S/c20-9-3-13(21)11(14(22)4-9)5-23-18(28)12-7-25-10-6-24(1-2-30-8-10)19(29)15(25)17(27)16(12)26;;;/h3-4,7,10,27H,1-2,5-6,8H2,(H,23,28);2*1H4;1H2/t10-;;;/m0.../s1
InChIKeyIQGBTRVVKMLKNN-KAFJHEIMSA-N
MW489.52 g/mol
LogP2.31
Rot. Bonds3

About (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane

(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane (PubChem CID 158774046) has the molecular formula C21H26F3N3O5S and a molecular weight of 489.52 g/mol. Its IUPAC name is (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane.

Molecular Properties

Compound Name(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane
PubChem CID158774046
Molecular FormulaC21H26F3N3O5S
Molecular Weight489.52 g/mol
Exact Mass489.15
IUPAC Name(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane
SMILESC.C.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CCOC[C@@H]2C1.S
InChIInChI=1S/C19H16F3N3O5.2CH4.H2S/c20-9-3-13(21)11(14(22)4-9)5-23-18(28)12-7-25-10-6-24(1-2-30-8-10)19(29)15(25)17(27)16(12)26;;;/h3-4,7,10,27H,1-2,5-6,8H2,(H,23,28);2*1H4;1H2/t10-;;;/m0.../s1
InChIKeyIQGBTRVVKMLKNN-KAFJHEIMSA-N
XLogP2.31
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,12S)-6-hydroxy-12-methoxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146139
(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
CID 155146051
11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 155190176
(1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
CID 155145419
(2S,6R)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 121422009
(1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide
CID 155146145
(1S,13R)-13-(fluoromethyl)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155155448
(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
(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145318
(1S,10S)-11,11-difluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145694
5-chloro-13-hydroxy-11,14-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide
CID 155155234
(10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
CID 158293620

Frequently Asked Questions

What is the IUPAC name of (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane?
The IUPAC name of (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane (CID 158774046) is (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane.
What is the SMILES notation for (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane?
The canonical SMILES for (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane is C.C.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CCOC[C@@H]2C1.S.
What is the InChIKey of (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane?
The InChIKey is IQGBTRVVKMLKNN-KAFJHEIMSA-N. The full InChI is InChI=1S/C19H16F3N3O5.2CH4.H2S/c20-9-3-13(21)11(14(22)4-9)5-23-18(28)12-7-25-10-6-24(1-2-30-8-10)19(29)15(25)17(27)16(12)26;;;/h3-4,7,10,27H,1-2,5-6,8H2,(H,23,28);2*1H4;1H2/t10-;;;/m0.../s1.
What are the key properties of (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane?
(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane has a molecular weight of 489.52 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane is sourced from PubChem (CID 158774046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).