(10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

C22H21F3N4O5 — CID 164590701

IUPAC(10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESCOC[C@@H]1C=C[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C22H21F3N4O5/c1-11-3-4-13(9-34-2)29-10-27(11)22(33)18-20(31)19(30)15(8-28(18)29)21(32)26-7-14-16(24)5-12(23)6-17(14)25/h3-6,8,11,13,31H,7,9-10H2,1-2H3,(H,26,32)/t11-,13-/m0/s1
InChIKeyHARLNFYKDDVWDP-AAEUAGOBSA-N
MW478.43 g/mol
LogP1.23
Rot. Bonds5

About (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

(10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (PubChem CID 164590701) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

Molecular Properties

Compound Name(10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
PubChem CID164590701
Molecular FormulaC22H21F3N4O5
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Name(10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESCOC[C@@H]1C=C[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C22H21F3N4O5/c1-11-3-4-13(9-34-2)29-10-27(11)22(33)18-20(31)19(30)15(8-28(18)29)21(32)26-7-14-16(24)5-12(23)6-17(14)25/h3-6,8,11,13,31H,7,9-10H2,1-2H3,(H,26,32)/t11-,13-/m0/s1
InChIKeyHARLNFYKDDVWDP-AAEUAGOBSA-N
XLogP1.23
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide with MolForge

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Related Compounds

(10S,13S)-13-ethyl-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590583
fluoromethane;6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590667
(10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164590340
(10R,13R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590685
(1R,10S,13S)-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164757474
(14S)-6-hydroxy-14-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 167295236
(1S,14S)-6-hydroxy-14-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 155155251
(10S)-N-[(3-chloro-2,4,6-trifluorophenyl)methyl]-6-hydroxy-10-methyl-13-methylidene-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590542
(10R,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 169025908
N-[(2,4-difluorophenyl)methyl]-11,11-difluoro-6-hydroxy-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928594
(9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide
CID 137448391
(10S,11R,12S,13R)-11,12-dihydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164928532

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The IUPAC name of (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (CID 164590701) is (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.
What is the SMILES notation for (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The canonical SMILES for (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is COC[C@@H]1C=C[C@H](C)N2CN1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O.
What is the InChIKey of (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The InChIKey is HARLNFYKDDVWDP-AAEUAGOBSA-N. The full InChI is InChI=1S/C22H21F3N4O5/c1-11-3-4-13(9-34-2)29-10-27(11)22(33)18-20(31)19(30)15(8-28(18)29)21(32)26-7-14-16(24)5-12(23)6-17(14)25/h3-6,8,11,13,31H,7,9-10H2,1-2H3,(H,26,32)/t11-,13-/m0/s1.
What are the key properties of (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
(10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide has a molecular weight of 478.43 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-6-hydroxy-13-(methoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is sourced from PubChem (CID 164590701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).