(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

C22H20F3N3O4 — CID 161435381

IUPAC(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3CC=C(F)[C@@H]2C)c(F)c1
InChIInChI=1S/C22H20F3N3O4/c1-10-5-16(24)13(17(25)6-10)7-26-21(31)14-9-28-12-3-4-15(23)11(2)27(8-12)22(32)18(28)20(30)19(14)29/h4-6,9,11-12,30H,3,7-8H2,1-2H3,(H,26,31)/t11-,12-/m0/s1
InChIKeyJVWDIXXAEMWLSC-RYUDHWBXSA-N
MW447.41 g/mol
LogP2.71
Rot. Bonds3

About (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (PubChem CID 161435381) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
PubChem CID161435381
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3CC=C(F)[C@@H]2C)c(F)c1
InChIInChI=1S/C22H20F3N3O4/c1-10-5-16(24)13(17(25)6-10)7-26-21(31)14-9-28-12-3-4-15(23)11(2)27(8-12)22(32)18(28)20(30)19(14)29/h4-6,9,11-12,30H,3,7-8H2,1-2H3,(H,26,31)/t11-,12-/m0/s1
InChIKeyJVWDIXXAEMWLSC-RYUDHWBXSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide with MolForge

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Related Compounds

(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11,11-difluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 161435383
(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
(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
(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
(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 165045359
(10R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
CID 159078103
(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
CID 159132815
(1R,10S,13S)-13-fluoro-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 155145624
(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide
CID 162085865
(1'R,10'S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6'-hydroxy-10'-methyl-5',8'-dioxospiro[1,3-dioxane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170314848
(1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314680
5-chloro-N-[(2,6-difluoro-4-methylphenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 158936992

Frequently Asked Questions

What is the IUPAC name of (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The IUPAC name of (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (CID 161435381) is (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.
What is the SMILES notation for (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The canonical SMILES for (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3CC=C(F)[C@@H]2C)c(F)c1.
What is the InChIKey of (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The InChIKey is JVWDIXXAEMWLSC-RYUDHWBXSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-10-5-16(24)13(17(25)6-10)7-26-21(31)14-9-28-12-3-4-15(23)11(2)27(8-12)22(32)18(28)20(30)19(14)29/h4-6,9,11-12,30H,3,7-8H2,1-2H3,(H,26,31)/t11-,12-/m0/s1.
What are the key properties of (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is sourced from PubChem (CID 161435381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).