7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione

C26H23F3N2O5 — CID 172636437

IUPAC7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1C(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(=O)N2C
InChIInChI=1S/C26H23F3N2O5/c1-14-17(24(35)23-19(32)4-3-5-20(23)33)10-11-18-22(14)25(36)31(13-21(34)30(18)2)12-15-6-8-16(9-7-15)26(27,28)29/h6-11,35H,3-5,12-13H2,1-2H3
InChIKeyMBHPOLGXUVPUJM-UHFFFAOYSA-N
MW500.47 g/mol
LogP4.22
Rot. Bonds3

About 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione

7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 172636437) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione
PubChem CID172636437
Molecular FormulaC26H23F3N2O5
Molecular Weight500.47 g/mol
Exact Mass500.16
IUPAC Name7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1C(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(=O)N2C
InChIInChI=1S/C26H23F3N2O5/c1-14-17(24(35)23-19(32)4-3-5-20(23)33)10-11-18-22(14)25(36)31(13-21(34)30(18)2)12-15-6-8-16(9-7-15)26(27,28)29/h6-11,35H,3-5,12-13H2,1-2H3
InChIKeyMBHPOLGXUVPUJM-UHFFFAOYSA-N
XLogP4.22
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(7,7,10,10-Tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid
CID 10363975
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
CID 163321777
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
CID 163321778
1,5-Dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
CID 163321779
2-[Hydroxy-[5-methyl-4-oxo-3-phenyl-2-(trifluoromethyl)quinazolin-6-yl]methylidene]cyclohexane-1,3-dione
CID 163321780
3-[(4-Fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
CID 169488771
4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione
CID 172420241
7-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione
CID 172429181
[5-Fluoro-4-hydroxy-5-methyl-4-(trifluoromethyl)-9-azatricyclo[6.5.0.03,6]trideca-1,3(6),7-trien-9-yl]-phenylmethanone
CID 89688273
6-[(2,6-Dioxocyclohexylidene)-hydroxymethyl]-1,5-dimethyl-3-[2-(trifluoromethyl)phenyl]quinazoline-2,4-dione
CID 122505434
6-[(2,6-Dioxocyclohexylidene)-hydroxymethyl]-5-methyl-3-propyl-1-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
CID 146989444
6-[(2,6-Dioxocyclohexylidene)-hydroxymethyl]-1-(2-fluoroethyl)-5-methyl-3-propylquinazoline-2,4-dione
CID 147555968

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione (CID 172636437) is 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc2c1C(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(=O)N2C.
What is the InChIKey of 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is MBHPOLGXUVPUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5/c1-14-17(24(35)23-19(32)4-3-5-20(23)33)10-11-18-22(14)25(36)31(13-21(34)30(18)2)12-15-6-8-16(9-7-15)26(27,28)29/h6-11,35H,3-5,12-13H2,1-2H3.
What are the key properties of 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione?
7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 500.47 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 172636437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).