methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate

C20H18N2O3 — CID 11782591

IUPACmethyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate
SMILESCOC(=O)c1cccc2c1c1c3c(cc4c1n2C(=O)CC4)CNCC3
InChIInChI=1S/C20H18N2O3/c1-25-20(24)14-3-2-4-15-17(14)18-13-7-8-21-10-12(13)9-11-5-6-16(23)22(15)19(11)18/h2-4,9,21H,5-8,10H2,1H3
InChIKeyFDWLWYGRBKLFLR-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.81
Rot. Bonds1

About methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate

methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate (PubChem CID 11782591) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate
PubChem CID11782591
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate
SMILESCOC(=O)c1cccc2c1c1c3c(cc4c1n2C(=O)CC4)CNCC3
InChIInChI=1S/C20H18N2O3/c1-25-20(24)14-3-2-4-15-17(14)18-13-7-8-21-10-12(13)9-11-5-6-16(23)22(15)19(11)18/h2-4,9,21H,5-8,10H2,1H3
InChIKeyFDWLWYGRBKLFLR-UHFFFAOYSA-N
XLogP2.81
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate?
The IUPAC name of methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate (CID 11782591) is methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate.
What is the SMILES notation for methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate?
The canonical SMILES for methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate is COC(=O)c1cccc2c1c1c3c(cc4c1n2C(=O)CC4)CNCC3.
What is the InChIKey of methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate?
The InChIKey is FDWLWYGRBKLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-20(24)14-3-2-4-15-17(14)18-13-7-8-21-10-12(13)9-11-5-6-16(23)22(15)19(11)18/h2-4,9,21H,5-8,10H2,1H3.
What are the key properties of methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate?
methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,12,14(19)-hexaene-3-carboxylate is sourced from PubChem (CID 11782591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).