(1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C24H18F3N3O4 — CID 51453398

IUPAC(1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1
InChIInChI=1S/C24H18F3N3O4/c1-34-16-9-7-13(8-10-16)21(31)20-19-18(17-6-3-11-28-30(17)20)22(32)29(23(19)33)15-5-2-4-14(12-15)24(25,26)27/h2-12,17-20H,1H3/t17-,18-,19+,20+/m1/s1
InChIKeyWGBDCNYTDUYXSV-ZRNYENFQSA-N
MW469.42 g/mol
LogP3.31
Rot. Bonds4

About (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

(1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 51453398) has the molecular formula C24H18F3N3O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID51453398
Molecular FormulaC24H18F3N3O4
Molecular Weight469.42 g/mol
Exact Mass469.12
IUPAC Name(1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1
InChIInChI=1S/C24H18F3N3O4/c1-34-16-9-7-13(8-10-16)21(31)20-19-18(17-6-3-11-28-30(17)20)22(32)29(23(19)33)15-5-2-4-14(12-15)24(25,26)27/h2-12,17-20H,1H3/t17-,18-,19+,20+/m1/s1
InChIKeyWGBDCNYTDUYXSV-ZRNYENFQSA-N
XLogP3.31
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6R,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894929
(1S,2R,6S,7R)-4-(3-fluorophenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27819743
7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3832644
[4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 41015554
4-(4-acetylphenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3627725
(1R,2R,6R,7S)-7-(4-methoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894849
(1R,2R,6S,7R)-7-(4-methoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 41067025
[4-[(1R,2R,6R,7S)-7-benzoyl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-dien-4-yl]phenyl] acetate
CID 6578321
[4-[(1R,2R,6S,7R)-7-benzoyl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-dien-4-yl]phenyl] acetate
CID 27829318
(1S,2R,6S,7R)-4-(4-acetylphenyl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 11905675
[4-[(1S,2S,6R,7S)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 26885900
[4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 40955840

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 51453398) is (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1.
What is the InChIKey of (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is WGBDCNYTDUYXSV-ZRNYENFQSA-N. The full InChI is InChI=1S/C24H18F3N3O4/c1-34-16-9-7-13(8-10-16)21(31)20-19-18(17-6-3-11-28-30(17)20)22(32)29(23(19)33)15-5-2-4-14(12-15)24(25,26)27/h2-12,17-20H,1H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
(1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 469.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 51453398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).