16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one

C20H14N2O3 — CID 56957308

IUPAC16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one
SMILESCOc1cc2c(cc1OC)-n1ccc3c4ccccc4nc-3c1C2=O
InChIInChI=1S/C20H14N2O3/c1-24-16-9-13-15(10-17(16)25-2)22-8-7-12-11-5-3-4-6-14(11)21-18(12)19(22)20(13)23/h3-10H,1-2H3
InChIKeyIDSQNJGFTJHZSH-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.69
Rot. Bonds2

About 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one

16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one (PubChem CID 56957308) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one.

Molecular Properties

Compound Name16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one
PubChem CID56957308
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one
SMILESCOc1cc2c(cc1OC)-n1ccc3c4ccccc4nc-3c1C2=O
InChIInChI=1S/C20H14N2O3/c1-24-16-9-13-15(10-17(16)25-2)22-8-7-12-11-5-3-4-6-14(11)21-18(12)19(22)20(13)23/h3-10H,1-2H3
InChIKeyIDSQNJGFTJHZSH-UHFFFAOYSA-N
XLogP3.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one?
The IUPAC name of 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one (CID 56957308) is 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one.
What is the SMILES notation for 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one?
The canonical SMILES for 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one is COc1cc2c(cc1OC)-n1ccc3c4ccccc4nc-3c1C2=O.
What is the InChIKey of 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one?
The InChIKey is IDSQNJGFTJHZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c1-24-16-9-13-15(10-17(16)25-2)22-8-7-12-11-5-3-4-6-14(11)21-18(12)19(22)20(13)23/h3-10H,1-2H3.
What are the key properties of 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one?
16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one has a molecular weight of 330.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,3,5,7,9,11,14,16,18-nonaen-20-one is sourced from PubChem (CID 56957308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).