18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione

C19H9ClN2O2 — CID 162657598

IUPAC18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione
SMILESO=C1c2cnc3c(Cl)cccc3c2C(=O)c2[nH]c3ccccc3c21
InChIInChI=1S/C19H9ClN2O2/c20-12-6-3-5-10-14-11(8-21-16(10)12)18(23)15-9-4-1-2-7-13(9)22-17(15)19(14)24/h1-8,22H
InChIKeyCQAQEODTPOQVNC-UHFFFAOYSA-N
MW332.75 g/mol
LogP4.14
Rot. Bonds

About 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione

18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione (PubChem CID 162657598) has the molecular formula C19H9ClN2O2 and a molecular weight of 332.75 g/mol. Its IUPAC name is 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione.

Molecular Properties

Compound Name18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione
PubChem CID162657598
Molecular FormulaC19H9ClN2O2
Molecular Weight332.75 g/mol
Exact Mass332.04
IUPAC Name18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione
SMILESO=C1c2cnc3c(Cl)cccc3c2C(=O)c2[nH]c3ccccc3c21
InChIInChI=1S/C19H9ClN2O2/c20-12-6-3-5-10-14-11(8-21-16(10)12)18(23)15-9-4-1-2-7-13(9)22-17(15)19(14)24/h1-8,22H
InChIKeyCQAQEODTPOQVNC-UHFFFAOYSA-N
XLogP4.14
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione?
The IUPAC name of 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione (CID 162657598) is 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione.
What is the SMILES notation for 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione?
The canonical SMILES for 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione is O=C1c2cnc3c(Cl)cccc3c2C(=O)c2[nH]c3ccccc3c21.
What is the InChIKey of 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione?
The InChIKey is CQAQEODTPOQVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClN2O2/c20-12-6-3-5-10-14-11(8-21-16(10)12)18(23)15-9-4-1-2-7-13(9)22-17(15)19(14)24/h1-8,22H.
What are the key properties of 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione?
18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione has a molecular weight of 332.75 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),3(11),4,6,8,13,15,17,19-nonaene-2,12-dione is sourced from PubChem (CID 162657598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).