(2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C21H19ClFN3O2 — CID 6987717

IUPAC(2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)N4CCCN4[C@H]3C2=O)cc1Cl
InChIInChI=1S/C21H19ClFN3O2/c1-12-3-8-15(11-16(12)22)26-20(27)17-18(13-4-6-14(23)7-5-13)24-9-2-10-25(24)19(17)21(26)28/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m1/s1
InChIKeyFTTCBGJNHJHTEK-GUDVDZBRSA-N
MW399.85 g/mol
LogP3.32
Rot. Bonds2

About (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

(2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 6987717) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID6987717
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name(2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)N4CCCN4[C@H]3C2=O)cc1Cl
InChIInChI=1S/C21H19ClFN3O2/c1-12-3-8-15(11-16(12)22)26-20(27)17-18(13-4-6-14(23)7-5-13)24-9-2-10-25(24)19(17)21(26)28/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m1/s1
InChIKeyFTTCBGJNHJHTEK-GUDVDZBRSA-N
XLogP3.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7322059
(2R,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7322061
(2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11897293
(2S,6S,7S)-4,7-bis(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7321665
(2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7321660
(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7407197
(2S,6R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585472
(2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 92557138
4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3790647
(2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390627
(2S,6S,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313449
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 6987717) is (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)N4CCCN4[C@H]3C2=O)cc1Cl.
What is the InChIKey of (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is FTTCBGJNHJHTEK-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-12-3-8-15(11-16(12)22)26-20(27)17-18(13-4-6-14(23)7-5-13)24-9-2-10-25(24)19(17)21(26)28/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m1/s1.
What are the key properties of (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 399.85 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 6987717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).