(1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C23H20N2O3 — CID 163130384

IUPAC(1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccc(Cc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C23H20N2O3/c1-24-18-12-11-17(21(24)26)19-20(18)23(28)25(22(19)27)16-9-7-15(8-10-16)13-14-5-3-2-4-6-14/h2-12,17-20H,13H2,1H3/t17-,18-,19+,20-/m1/s1
InChIKeyFXNDUSHPFULUPQ-YSTOQKLRSA-N
MW372.42 g/mol
LogP2.41
Rot. Bonds3

About (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

(1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 163130384) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID163130384
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name(1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccc(Cc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C23H20N2O3/c1-24-18-12-11-17(21(24)26)19-20(18)23(28)25(22(19)27)16-9-7-15(8-10-16)13-14-5-3-2-4-6-14/h2-12,17-20H,13H2,1H3/t17-,18-,19+,20-/m1/s1
InChIKeyFXNDUSHPFULUPQ-YSTOQKLRSA-N
XLogP2.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7S)-8-methyl-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11885679
4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 4598419
(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 163151734
[4-[(1R,2S,6R,7S)-8-methyl-3,5,9-trioxo-4,8-diazatricyclo[5.2.2.02,6]undec-10-en-4-yl]phenyl] acetate
CID 95241490
(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 162812923
(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11895531
(1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 68541722
(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1127481
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3601440
(3aR,4R,7S,7aS)-2-(4-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7238002
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 163130384) is (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CN1C(=O)[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccc(Cc4ccccc4)cc3)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is FXNDUSHPFULUPQ-YSTOQKLRSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-24-18-12-11-17(21(24)26)19-20(18)23(28)25(22(19)27)16-9-7-15(8-10-16)13-14-5-3-2-4-6-14/h2-12,17-20H,13H2,1H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
(1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 372.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 163130384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).