(12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane

C24H28F3N3O4 — CID 169200173

IUPAC(12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane
SMILESCC.Cc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)CC1O[C@H](C)CCCN1C2=O
InChIInChI=1S/C22H22F3N3O4.C2H6/c1-11-4-3-5-28-18(32-11)10-27-9-15(20(29)12(2)19(27)22(28)31)21(30)26-8-14-16(24)6-13(23)7-17(14)25;1-2/h6-7,9,11,18H,3-5,8,10H2,1-2H3,(H,26,30);1-2H3/t11-,18?;/m1./s1
InChIKeyQLXSGUXKJZTBHX-QPSJMSKFSA-N
MW479.50 g/mol
LogP3.51
Rot. Bonds3

About (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane

(12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane (PubChem CID 169200173) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane.

Molecular Properties

Compound Name(12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane
PubChem CID169200173
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name(12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane
SMILESCC.Cc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)CC1O[C@H](C)CCCN1C2=O
InChIInChI=1S/C22H22F3N3O4.C2H6/c1-11-4-3-5-28-18(32-11)10-27-9-15(20(29)12(2)19(27)22(28)31)21(30)26-8-14-16(24)6-13(23)7-17(14)25;1-2/h6-7,9,11,18H,3-5,8,10H2,1-2H3,(H,26,30);1-2H3/t11-,18?;/m1./s1
InChIKeyQLXSGUXKJZTBHX-QPSJMSKFSA-N
XLogP3.51
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane with MolForge

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Related Compounds

(10S)-4,12-dimethyl-6-[2-[(2,4,6-trifluorophenyl)methylamino]acetyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 169200176
ethane;4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 144774314
(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
N-[(3,5-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357729
(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
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
(1R,11R,16R)-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-diene-5-carboxamide
CID 138501552
(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
(1R,11R,16R)-6,9-dioxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-17-oxa-3,10-diazapentacyclo[8.7.0.03,8.011,13.013,16]heptadeca-4,7-dien-7-olate
CID 162486028
(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
(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

Frequently Asked Questions

What is the IUPAC name of (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane?
The IUPAC name of (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane (CID 169200173) is (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane.
What is the SMILES notation for (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane?
The canonical SMILES for (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane is CC.Cc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)CC1O[C@H](C)CCCN1C2=O.
What is the InChIKey of (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane?
The InChIKey is QLXSGUXKJZTBHX-QPSJMSKFSA-N. The full InChI is InChI=1S/C22H22F3N3O4.C2H6/c1-11-4-3-5-28-18(32-11)10-27-9-15(20(29)12(2)19(27)22(28)31)21(30)26-8-14-16(24)6-13(23)7-17(14)25;1-2/h6-7,9,11,18H,3-5,8,10H2,1-2H3,(H,26,30);1-2H3/t11-,18?;/m1./s1.
What are the key properties of (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane?
(12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane has a molecular weight of 479.50 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane is sourced from PubChem (CID 169200173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).