5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

C22H16N2O2 — CID 8016389

IUPAC5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
SMILESC=C(C)COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13
InChIInChI=1S/C22H16N2O2/c1-13(2)12-26-14-7-8-19-18(11-14)16-9-10-23-20-15-5-3-4-6-17(15)22(25)24(19)21(16)20/h3-11H,1,12H2,2H3
InChIKeyVLLMYZBEZHVFPM-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.55
Rot. Bonds3

About 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 8016389) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

Compound Name5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
PubChem CID8016389
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
SMILESC=C(C)COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13
InChIInChI=1S/C22H16N2O2/c1-13(2)12-26-14-7-8-19-18(11-14)16-9-10-23-20-15-5-3-4-6-17(15)22(25)24(19)21(16)20/h3-11H,1,12H2,2H3
InChIKeyVLLMYZBEZHVFPM-UHFFFAOYSA-N
XLogP4.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The IUPAC name of 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (CID 8016389) is 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.
What is the SMILES notation for 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The canonical SMILES for 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is C=C(C)COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13.
What is the InChIKey of 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The InChIKey is VLLMYZBEZHVFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-13(2)12-26-14-7-8-19-18(11-14)16-9-10-23-20-15-5-3-4-6-17(15)22(25)24(19)21(16)20/h3-11H,1,12H2,2H3.
What are the key properties of 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 340.38 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 8016389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).