7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one

C20H14N2O2 — CID 628766

IUPAC7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
SMILESCCOc1ccc2nc3c4cccc5cccc(c(=O)n3c2c1)c54
InChIInChI=1S/C20H14N2O2/c1-2-24-13-9-10-16-17(11-13)22-19(21-16)14-7-3-5-12-6-4-8-15(18(12)14)20(22)23/h3-11H,2H2,1H3
InChIKeyLZUZQGHKLHDQPD-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.99
Rot. Bonds2

About 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one

7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one (PubChem CID 628766) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one.

Molecular Properties

Compound Name7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
PubChem CID628766
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
SMILESCCOc1ccc2nc3c4cccc5cccc(c(=O)n3c2c1)c54
InChIInChI=1S/C20H14N2O2/c1-2-24-13-9-10-16-17(11-13)22-19(21-16)14-7-3-5-12-6-4-8-15(18(12)14)20(22)23/h3-11H,2H2,1H3
InChIKeyLZUZQGHKLHDQPD-UHFFFAOYSA-N
XLogP3.99
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The IUPAC name of 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one (CID 628766) is 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one.
What is the SMILES notation for 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The canonical SMILES for 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one is CCOc1ccc2nc3c4cccc5cccc(c(=O)n3c2c1)c54.
What is the InChIKey of 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The InChIKey is LZUZQGHKLHDQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2/c1-2-24-13-9-10-16-17(11-13)22-19(21-16)14-7-3-5-12-6-4-8-15(18(12)14)20(22)23/h3-11H,2H2,1H3.
What are the key properties of 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one has a molecular weight of 314.34 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one is sourced from PubChem (CID 628766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).