(1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

C34H31ClFN3O4 — CID 24790387

IUPAC(1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
SMILESCc1cccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C34H31ClFN3O4/c1-20-6-5-9-26(18-20)38-32(42)34(19-21-10-14-23(35)15-11-21)28-27(30(40)37(31(28)41)25-7-3-2-4-8-25)29(39(34)33(38)43)22-12-16-24(36)17-13-22/h5-6,9-18,25,27-29H,2-4,7-8,19H2,1H3/t27-,28-,29-,34-/m1/s1
InChIKeyWHYPKKUFMFAAIW-YBLTVNODSA-N
MW600.09 g/mol
LogP6.23
Rot. Bonds5

About (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone

(1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (PubChem CID 24790387) has the molecular formula C34H31ClFN3O4 and a molecular weight of 600.09 g/mol. Its IUPAC name is (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name(1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
PubChem CID24790387
Molecular FormulaC34H31ClFN3O4
Molecular Weight600.09 g/mol
Exact Mass599.20
IUPAC Name(1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
SMILESCc1cccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C34H31ClFN3O4/c1-20-6-5-9-26(18-20)38-32(42)34(19-21-10-14-23(35)15-11-21)28-27(30(40)37(31(28)41)25-7-3-2-4-8-25)29(39(34)33(38)43)22-12-16-24(36)17-13-22/h5-6,9-18,25,27-29H,2-4,7-8,19H2,1H3/t27-,28-,29-,34-/m1/s1
InChIKeyWHYPKKUFMFAAIW-YBLTVNODSA-N
XLogP6.23
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.09
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The IUPAC name of (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone (CID 24790387) is (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone.
What is the SMILES notation for (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The canonical SMILES for (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone is Cc1cccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
The InChIKey is WHYPKKUFMFAAIW-YBLTVNODSA-N. The full InChI is InChI=1S/C34H31ClFN3O4/c1-20-6-5-9-26(18-20)38-32(42)34(19-21-10-14-23(35)15-11-21)28-27(30(40)37(31(28)41)25-7-3-2-4-8-25)29(39(34)33(38)43)22-12-16-24(36)17-13-22/h5-6,9-18,25,27-29H,2-4,7-8,19H2,1H3/t27-,28-,29-,34-/m1/s1.
What are the key properties of (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone?
(1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone has a molecular weight of 600.09 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-2-[(4-chlorophenyl)methyl]-10-cyclohexyl-7-(4-fluorophenyl)-4-(3-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone is sourced from PubChem (CID 24790387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).