(1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione

C18H18N2O2 — CID 53356360

IUPAC(1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione
SMILESO=C1[C@@H]2C[C@H]3C=CC=C[C@H]3N2C(=O)[C@@H]2C[C@H]3C=CC=C[C@H]3N12
InChIInChI=1S/C18H18N2O2/c21-17-15-9-11-5-1-3-7-13(11)19(15)18(22)16-10-12-6-2-4-8-14(12)20(16)17/h1-8,11-16H,9-10H2/t11-,12-,13-,14-,15+,16+/m1/s1
InChIKeyGPBICPCLMHGHBI-JQOWZUPLSA-N
MW294.35 g/mol
LogP1.42
Rot. Bonds

About (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione

(1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione (PubChem CID 53356360) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione.

Molecular Properties

Compound Name(1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione
PubChem CID53356360
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione
SMILESO=C1[C@@H]2C[C@H]3C=CC=C[C@H]3N2C(=O)[C@@H]2C[C@H]3C=CC=C[C@H]3N12
InChIInChI=1S/C18H18N2O2/c21-17-15-9-11-5-1-3-7-13(11)19(15)18(22)16-10-12-6-2-4-8-14(12)20(16)17/h1-8,11-16H,9-10H2/t11-,12-,13-,14-,15+,16+/m1/s1
InChIKeyGPBICPCLMHGHBI-JQOWZUPLSA-N
XLogP1.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione?
The IUPAC name of (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione (CID 53356360) is (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione.
What is the SMILES notation for (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione?
The canonical SMILES for (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione is O=C1[C@@H]2C[C@H]3C=CC=C[C@H]3N2C(=O)[C@@H]2C[C@H]3C=CC=C[C@H]3N12.
What is the InChIKey of (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione?
The InChIKey is GPBICPCLMHGHBI-JQOWZUPLSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-17-15-9-11-5-1-3-7-13(11)19(15)18(22)16-10-12-6-2-4-8-14(12)20(16)17/h1-8,11-16H,9-10H2/t11-,12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione?
(1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione has a molecular weight of 294.35 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9S,11S,14R,19S)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-5,7,15,17-tetraene-2,12-dione is sourced from PubChem (CID 53356360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).