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

C22H18ClN3O3 — CID 98552457

IUPAC(1R,11S,12R,16R)-11-(2-chlorobenzoyl)-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)c1ccccc1Cl
InChIInChI=1S/C22H18ClN3O3/c1-2-25-21(28)16-17(22(25)29)19(20(27)14-9-5-6-10-15(14)23)26-18(16)13-8-4-3-7-12(13)11-24-26/h3-11,16-19H,2H2,1H3/t16-,17-,18+,19+/m1/s1
InChIKeyMWJBSBULFXAXKK-YRXWBPOGSA-N
MW407.86 g/mol
LogP2.92
Rot. Bonds3

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

(1R,11S,12R,16R)-11-(2-chlorobenzoyl)-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98552457) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is (1R,11S,12R,16R)-11-(2-chlorobenzoyl)-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,11S,12R,16R)-11-(2-chlorobenzoyl)-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID98552457
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name(1R,11S,12R,16R)-11-(2-chlorobenzoyl)-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)c1ccccc1Cl
InChIInChI=1S/C22H18ClN3O3/c1-2-25-21(28)16-17(22(25)29)19(20(27)14-9-5-6-10-15(14)23)26-18(16)13-8-4-3-7-12(13)11-24-26/h3-11,16-19H,2H2,1H3/t16-,17-,18+,19+/m1/s1
InChIKeyMWJBSBULFXAXKK-YRXWBPOGSA-N
XLogP2.92
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11S,12R,16R)-11-(2-chlorobenzoyl)-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,11S,12R,16R)-11-(2-chlorobenzoyl)-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,11S,12R,16R)-11-(2-chlorobenzoyl)-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98552457) is (1R,11S,12R,16R)-11-(2-chlorobenzoyl)-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,11S,12R,16R)-11-(2-chlorobenzoyl)-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,11S,12R,16R)-11-(2-chlorobenzoyl)-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)c1ccccc1Cl.
What is the InChIKey of (1R,11S,12R,16R)-11-(2-chlorobenzoyl)-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 MWJBSBULFXAXKK-YRXWBPOGSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-2-25-21(28)16-17(22(25)29)19(20(27)14-9-5-6-10-15(14)23)26-18(16)13-8-4-3-7-12(13)11-24-26/h3-11,16-19H,2H2,1H3/t16-,17-,18+,19+/m1/s1.
What are the key properties of (1R,11S,12R,16R)-11-(2-chlorobenzoyl)-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1R,11S,12R,16R)-11-(2-chlorobenzoyl)-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 407.86 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,16R)-11-(2-chlorobenzoyl)-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 98552457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).