(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C22H19N3O3 — CID 124831273

IUPAC(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-2-24-21(27)16-17(22(24)28)19(20(26)13-8-4-3-5-9-13)25-18(16)15-11-7-6-10-14(15)12-23-25/h3-12,16-19H,2H2,1H3/t16-,17+,18-,19+/m0/s1
InChIKeyPBJPAKOPDJDHSZ-ZSYWTGECSA-N
MW373.41 g/mol
LogP2.26
Rot. Bonds3

About (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124831273) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID124831273
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-2-24-21(27)16-17(22(24)28)19(20(26)13-8-4-3-5-9-13)25-18(16)15-11-7-6-10-14(15)12-23-25/h3-12,16-19H,2H2,1H3/t16-,17+,18-,19+/m0/s1
InChIKeyPBJPAKOPDJDHSZ-ZSYWTGECSA-N
XLogP2.26
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124831273) is (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccccc1.
What is the InChIKey of (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is PBJPAKOPDJDHSZ-ZSYWTGECSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-2-24-21(27)16-17(22(24)28)19(20(26)13-8-4-3-5-9-13)25-18(16)15-11-7-6-10-14(15)12-23-25/h3-12,16-19H,2H2,1H3/t16-,17+,18-,19+/m0/s1.
What are the key properties of (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 373.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124831273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).