(1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione

C19H15NO2 — CID 11403529

IUPAC(1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione
SMILESCCn1c2c(c3ccccc31)C(=O)C(=O)C1=C2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H15NO2/c1-2-20-13-6-4-3-5-12(13)16-17(20)14-10-7-8-11(9-10)15(14)18(21)19(16)22/h3-8,10-11H,2,9H2,1H3/t10-,11+/m0/s1
InChIKeyOZPDINUZGHIOBJ-WDEREUQCSA-N
MW289.33 g/mol
LogP3.39
Rot. Bonds1

About (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione

(1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione (PubChem CID 11403529) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione.

Molecular Properties

Compound Name(1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione
PubChem CID11403529
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name(1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione
SMILESCCn1c2c(c3ccccc31)C(=O)C(=O)C1=C2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H15NO2/c1-2-20-13-6-4-3-5-12(13)16-17(20)14-10-7-8-11(9-10)15(14)18(21)19(16)22/h3-8,10-11H,2,9H2,1H3/t10-,11+/m0/s1
InChIKeyOZPDINUZGHIOBJ-WDEREUQCSA-N
XLogP3.39
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione?
The IUPAC name of (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione (CID 11403529) is (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione.
What is the SMILES notation for (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione?
The canonical SMILES for (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione is CCn1c2c(c3ccccc31)C(=O)C(=O)C1=C2[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione?
The InChIKey is OZPDINUZGHIOBJ-WDEREUQCSA-N. The full InChI is InChI=1S/C19H15NO2/c1-2-20-13-6-4-3-5-12(13)16-17(20)14-10-7-8-11(9-10)15(14)18(21)19(16)22/h3-8,10-11H,2,9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione?
(1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione has a molecular weight of 289.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S)-4-ethyl-4-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-2(14),3(11),5,7,9,16-hexaene-12,13-dione is sourced from PubChem (CID 11403529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).