(1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione

C19H13NO2 — CID 132558933

IUPAC(1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione
SMILESO=C1C=C2c3ccccc3N3C(=O)c4ccccc4[C@]23CC1
InChIInChI=1S/C19H13NO2/c21-12-9-10-19-15-7-3-1-6-14(15)18(22)20(19)17-8-4-2-5-13(17)16(19)11-12/h1-8,11H,9-10H2/t19-/m1/s1
InChIKeyUIBKWBJKWPJSPZ-LJQANCHMSA-N
MW287.32 g/mol
LogP3.30
Rot. Bonds

About (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione

(1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione (PubChem CID 132558933) has the molecular formula C19H13NO2 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione.

Molecular Properties

Compound Name(1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione
PubChem CID132558933
Molecular FormulaC19H13NO2
Molecular Weight287.32 g/mol
Exact Mass287.09
IUPAC Name(1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione
SMILESO=C1C=C2c3ccccc3N3C(=O)c4ccccc4[C@]23CC1
InChIInChI=1S/C19H13NO2/c21-12-9-10-19-15-7-3-1-6-14(15)18(22)20(19)17-8-4-2-5-13(17)16(19)11-12/h1-8,11H,9-10H2/t19-/m1/s1
InChIKeyUIBKWBJKWPJSPZ-LJQANCHMSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione?
The IUPAC name of (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione (CID 132558933) is (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione.
What is the SMILES notation for (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione?
The canonical SMILES for (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione is O=C1C=C2c3ccccc3N3C(=O)c4ccccc4[C@]23CC1.
What is the InChIKey of (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione?
The InChIKey is UIBKWBJKWPJSPZ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H13NO2/c21-12-9-10-19-15-7-3-1-6-14(15)18(22)20(19)17-8-4-2-5-13(17)16(19)11-12/h1-8,11H,9-10H2/t19-/m1/s1.
What are the key properties of (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione?
(1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione has a molecular weight of 287.32 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-13-azapentacyclo[11.7.0.01,6.07,12.015,20]icosa-5,7,9,11,15,17,19-heptaene-4,14-dione is sourced from PubChem (CID 132558933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).