2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C20H18F3N3O5 — CID 148900004

IUPAC2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCN1CC2(C)CC(O)c3c(C(=O)NCc4c(F)cc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C20H18F3N3O5/c1-20-5-12(27)14-13(16(28)17(29)15(26(14)20)19(31)25(2)7-20)18(30)24-6-9-10(22)3-8(21)4-11(9)23/h3-4,12,27,29H,5-7H2,1-2H3,(H,24,30)
InChIKeyPGPIECNNLJZZEW-UHFFFAOYSA-N
MW437.37 g/mol
LogP1.14
Rot. Bonds3

About 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 148900004) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound Name2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID148900004
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCN1CC2(C)CC(O)c3c(C(=O)NCc4c(F)cc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C20H18F3N3O5/c1-20-5-12(27)14-13(16(28)17(29)15(26(14)20)19(31)25(2)7-20)18(30)24-6-9-10(22)3-8(21)4-11(9)23/h3-4,12,27,29H,5-7H2,1-2H3,(H,24,30)
InChIKeyPGPIECNNLJZZEW-UHFFFAOYSA-N
XLogP1.14
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 147548514
N-[(2,4-difluorophenyl)methyl]-2-hydroxy-9-methoxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 153355394
(1R)-7-hydroxy-3-methoxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 156840929
(1R,2R,3R)-7-hydroxy-2,3-dimethoxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 159809656
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 156840958
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90322999
N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 146205867
(10S,14R)-4-hydroxy-10,14-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 130391719
9-hydroxy-2,7-dimethyl-8,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,5,6-hexahydropyrido[1,2-b][1,2,5]triazecine-11-carboxamide
CID 164590445
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The IUPAC name of 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 148900004) is 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.
What is the SMILES notation for 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The canonical SMILES for 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CN1CC2(C)CC(O)c3c(C(=O)NCc4c(F)cc(F)cc4F)c(=O)c(O)c(n32)C1=O.
What is the InChIKey of 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The InChIKey is PGPIECNNLJZZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-20-5-12(27)14-13(16(28)17(29)15(26(14)20)19(31)25(2)7-20)18(30)24-6-9-10(22)3-8(21)4-11(9)23/h3-4,12,27,29H,5-7H2,1-2H3,(H,24,30).
What are the key properties of 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 437.37 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 148900004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).