6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one

C20H14N2O2 — CID 15360571

IUPAC6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one
SMILESCOc1ccc2c(ccc3[nH]c4c5ccccc5[nH]c(=O)c4c32)c1
InChIInChI=1S/C20H14N2O2/c1-24-12-7-8-13-11(10-12)6-9-16-17(13)18-19(21-16)14-4-2-3-5-15(14)22-20(18)23/h2-10,21H,1H3,(H,22,23)
InChIKeyUBDPJACOVCQJSG-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.32
Rot. Bonds1

About 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one

6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one (PubChem CID 15360571) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one.

Molecular Properties

Compound Name6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one
PubChem CID15360571
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one
SMILESCOc1ccc2c(ccc3[nH]c4c5ccccc5[nH]c(=O)c4c32)c1
InChIInChI=1S/C20H14N2O2/c1-24-12-7-8-13-11(10-12)6-9-16-17(13)18-19(21-16)14-4-2-3-5-15(14)22-20(18)23/h2-10,21H,1H3,(H,22,23)
InChIKeyUBDPJACOVCQJSG-UHFFFAOYSA-N
XLogP4.32
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one?
The IUPAC name of 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one (CID 15360571) is 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one.
What is the SMILES notation for 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one?
The canonical SMILES for 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one is COc1ccc2c(ccc3[nH]c4c5ccccc5[nH]c(=O)c4c32)c1.
What is the InChIKey of 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one?
The InChIKey is UBDPJACOVCQJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2/c1-24-12-7-8-13-11(10-12)6-9-16-17(13)18-19(21-16)14-4-2-3-5-15(14)22-20(18)23/h2-10,21H,1H3,(H,22,23).
What are the key properties of 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one?
6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one has a molecular weight of 314.34 g/mol, XLogP of 4.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one is sourced from PubChem (CID 15360571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).