4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

C26H23F3N4O6 — CID 71201280

IUPAC4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CN(CCOc3ccc([N+](=O)[O-])cc3)C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C26H23F3N4O6/c1-24-13-31(9-10-38-18-7-5-16(6-8-18)33(36)37)14-25(2,39-24)21-20(24)22(34)32(23(21)35)17-4-3-15(12-30)19(11-17)26(27,28)29/h3-8,11,20-21H,9-10,13-14H2,1-2H3/t20-,21+,24+,25-
InChIKeyFVMNMHXRZJBHOA-NYSUNNPDSA-N
MW544.49 g/mol
LogP3.53
Rot. Bonds6

About 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 71201280) has the molecular formula C26H23F3N4O6 and a molecular weight of 544.49 g/mol. Its IUPAC name is 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID71201280
Molecular FormulaC26H23F3N4O6
Molecular Weight544.49 g/mol
Exact Mass544.16
IUPAC Name4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CN(CCOc3ccc([N+](=O)[O-])cc3)C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C26H23F3N4O6/c1-24-13-31(9-10-38-18-7-5-16(6-8-18)33(36)37)14-25(2,39-24)21-20(24)22(34)32(23(21)35)17-4-3-15(12-30)19(11-17)26(27,28)29/h3-8,11,20-21H,9-10,13-14H2,1-2H3/t20-,21+,24+,25-
InChIKeyFVMNMHXRZJBHOA-NYSUNNPDSA-N
XLogP3.53
TPSA126.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 89366812
ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate
CID 140512906
ethyl N-[4-[2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate
CID 70995932
2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 70995928
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 163442842
4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-(2-phenoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68537899
4-[2-[(1R,2S,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 70995907
benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
CID 140512886
benzyl 6-[(1R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
CID 70997404
methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
CID 68906156
N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
CID 69382009

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 71201280) is 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12CN(CCOc3ccc([N+](=O)[O-])cc3)C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FVMNMHXRZJBHOA-NYSUNNPDSA-N. The full InChI is InChI=1S/C26H23F3N4O6/c1-24-13-31(9-10-38-18-7-5-16(6-8-18)33(36)37)14-25(2,39-24)21-20(24)22(34)32(23(21)35)17-4-3-15(12-30)19(11-17)26(27,28)29/h3-8,11,20-21H,9-10,13-14H2,1-2H3/t20-,21+,24+,25-.
What are the key properties of 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 544.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71201280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).