(1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C22H17ClN2O3 — CID 126590200

IUPAC(1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESO=C1C=C[C@H]2C3C(=O)N(c4ccccc4)C(=O)C3[C@@H]1N2Cc1cccc(Cl)c1
InChIInChI=1S/C22H17ClN2O3/c23-14-6-4-5-13(11-14)12-24-16-9-10-17(26)20(24)19-18(16)21(27)25(22(19)28)15-7-2-1-3-8-15/h1-11,16,18-20H,12H2/t16-,18?,19?,20+/m0/s1
InChIKeyNRGNAWYZTPRCKJ-CMTQZCSUSA-N
MW392.84 g/mol
LogP2.84
Rot. Bonds3

About (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

(1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 126590200) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name(1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID126590200
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Name(1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESO=C1C=C[C@H]2C3C(=O)N(c4ccccc4)C(=O)C3[C@@H]1N2Cc1cccc(Cl)c1
InChIInChI=1S/C22H17ClN2O3/c23-14-6-4-5-13(11-14)12-24-16-9-10-17(26)20(24)19-18(16)21(27)25(22(19)28)15-7-2-1-3-8-15/h1-11,16,18-20H,12H2/t16-,18?,19?,20+/m0/s1
InChIKeyNRGNAWYZTPRCKJ-CMTQZCSUSA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 126590200) is (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is O=C1C=C[C@H]2C3C(=O)N(c4ccccc4)C(=O)C3[C@@H]1N2Cc1cccc(Cl)c1.
What is the InChIKey of (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is NRGNAWYZTPRCKJ-CMTQZCSUSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c23-14-6-4-5-13(11-14)12-24-16-9-10-17(26)20(24)19-18(16)21(27)25(22(19)28)15-7-2-1-3-8-15/h1-11,16,18-20H,12H2/t16-,18?,19?,20+/m0/s1.
What are the key properties of (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
(1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 392.84 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 126590200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).