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

C20H17ClN4O4 — CID 7232547

IUPAC(2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)N1CCCN1[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O4/c21-13-4-2-12(3-5-13)17-16-18(23-11-1-10-22(17)23)20(27)24(19(16)26)14-6-8-15(9-7-14)25(28)29/h2-9,16-18H,1,10-11H2/t16-,17-,18+/m1/s1
InChIKeyBNSAJMZXAPGHAE-KURKYZTESA-N
MW412.83 g/mol
LogP2.78
Rot. Bonds3

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

(2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7232547) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is (2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7232547
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name(2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)N1CCCN1[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O4/c21-13-4-2-12(3-5-13)17-16-18(23-11-1-10-22(17)23)20(27)24(19(16)26)14-6-8-15(9-7-14)25(28)29/h2-9,16-18H,1,10-11H2/t16-,17-,18+/m1/s1
InChIKeyBNSAJMZXAPGHAE-KURKYZTESA-N
XLogP2.78
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2S,6R,7S)-7-(4-methylphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390602
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
(2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585497
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
(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
(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)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11896291
(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
(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
(2R,6S,7R)-7-(4-bromophenyl)-4-(4-chloro-3-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 124718381

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7232547) is (2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)N1CCCN1[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is BNSAJMZXAPGHAE-KURKYZTESA-N. The full InChI is InChI=1S/C20H17ClN4O4/c21-13-4-2-12(3-5-13)17-16-18(23-11-1-10-22(17)23)20(27)24(19(16)26)14-6-8-15(9-7-14)25(28)29/h2-9,16-18H,1,10-11H2/t16-,17-,18+/m1/s1.
What are the key properties of (2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 412.83 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7232547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).