(1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione

C21H16ClNO2 — CID 6541486

IUPAC(1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@H]1C(Cl)=C[C@@H]2c2ccccc21
InChIInChI=1S/C21H16ClNO2/c22-16-10-15-13-8-4-5-9-14(13)17(16)19-18(15)20(24)23(21(19)25)11-12-6-2-1-3-7-12/h1-10,15,17-19H,11H2/t15-,17-,18+,19+/m1/s1
InChIKeyLDVIVFKJRFNFMH-YSHGAJCASA-N
MW349.82 g/mol
LogP3.81
Rot. Bonds2

About (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione

(1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione (PubChem CID 6541486) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione.

Molecular Properties

Compound Name(1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
PubChem CID6541486
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name(1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@H]1C(Cl)=C[C@@H]2c2ccccc21
InChIInChI=1S/C21H16ClNO2/c22-16-10-15-13-8-4-5-9-14(13)17(16)19-18(15)20(24)23(21(19)25)11-12-6-2-1-3-7-12/h1-10,15,17-19H,11H2/t15-,17-,18+,19+/m1/s1
InChIKeyLDVIVFKJRFNFMH-YSHGAJCASA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
The IUPAC name of (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione (CID 6541486) is (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione.
What is the SMILES notation for (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
The canonical SMILES for (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione is O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@H]1C(Cl)=C[C@@H]2c2ccccc21.
What is the InChIKey of (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
The InChIKey is LDVIVFKJRFNFMH-YSHGAJCASA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-16-10-15-13-8-4-5-9-14(13)17(16)19-18(15)20(24)23(21(19)25)11-12-6-2-1-3-7-12/h1-10,15,17-19H,11H2/t15-,17-,18+,19+/m1/s1.
What are the key properties of (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
(1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione has a molecular weight of 349.82 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,13R)-11-benzyl-14-chloro-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione is sourced from PubChem (CID 6541486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).