(1S)-1-ethyl-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

C22H22F3N3O4 — CID 155145985

IUPAC(1S)-1-ethyl-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
SMILESCC[C@]12CCCCN(C1)C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
InChIInChI=1S/C22H22F3N3O4/c1-2-22-5-3-4-6-27(11-22)21(32)17-19(30)18(29)14(10-28(17)22)20(31)26-9-13-15(24)7-12(23)8-16(13)25/h7-8,10,30H,2-6,9,11H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeyKQRKXYIKYNWBBB-QFIPXVFZSA-N
MW449.43 g/mol
LogP2.65
Rot. Bonds4

About (1S)-1-ethyl-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

(1S)-1-ethyl-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 (PubChem CID 155145985) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is (1S)-1-ethyl-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.

Molecular Properties

Compound Name(1S)-1-ethyl-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
PubChem CID155145985
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name(1S)-1-ethyl-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
SMILESCC[C@]12CCCCN(C1)C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
InChIInChI=1S/C22H22F3N3O4/c1-2-22-5-3-4-6-27(11-22)21(32)17-19(30)18(29)14(10-28(17)22)20(31)26-9-13-15(24)7-12(23)8-16(13)25/h7-8,10,30H,2-6,9,11H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeyKQRKXYIKYNWBBB-QFIPXVFZSA-N
XLogP2.65
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-hydroxy-1-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;1-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 159784918
2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 170231161
2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699933
9-hydroxy-2-(4-methylpentan-2-yl)-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155455
(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
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
2-[(E)-3-fluoropent-3-en-2-yl]-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699857
(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
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,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
9-hydroxy-2-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 118183409

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-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?
The IUPAC name of (1S)-1-ethyl-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 155145985) is (1S)-1-ethyl-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.
What is the SMILES notation for (1S)-1-ethyl-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?
The canonical SMILES for (1S)-1-ethyl-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 is CC[C@]12CCCCN(C1)C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.
What is the InChIKey of (1S)-1-ethyl-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?
The InChIKey is KQRKXYIKYNWBBB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-2-22-5-3-4-6-27(11-22)21(32)17-19(30)18(29)14(10-28(17)22)20(31)26-9-13-15(24)7-12(23)8-16(13)25/h7-8,10,30H,2-6,9,11H2,1H3,(H,26,31)/t22-/m0/s1.
What are the key properties of (1S)-1-ethyl-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?
(1S)-1-ethyl-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 has a molecular weight of 449.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethyl-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 is sourced from PubChem (CID 155145985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).