11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one

C20H12N2O3 — CID 89150027

IUPAC11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one
SMILES[H]/N=c1\ccc2c(c1)oc1cc(N)cc3oc(=O)c4ccccc4c2c31
InChIInChI=1S/C20H12N2O3/c21-10-5-6-14-15(7-10)24-16-8-11(22)9-17-19(16)18(14)12-3-1-2-4-13(12)20(23)25-17/h1-9,21H,22H2/b21-10+
InChIKeyNDFYMIBASUUBQY-UFFVCSGVSA-N
MW328.33 g/mol
LogP3.91
Rot. Bonds

About 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one

11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one (PubChem CID 89150027) has the molecular formula C20H12N2O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one.

Molecular Properties

Compound Name11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one
PubChem CID89150027
Molecular FormulaC20H12N2O3
Molecular Weight328.33 g/mol
Exact Mass328.08
IUPAC Name11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one
SMILES[H]/N=c1\ccc2c(c1)oc1cc(N)cc3oc(=O)c4ccccc4c2c31
InChIInChI=1S/C20H12N2O3/c21-10-5-6-14-15(7-10)24-16-8-11(22)9-17-19(16)18(14)12-3-1-2-4-13(12)20(23)25-17/h1-9,21H,22H2/b21-10+
InChIKeyNDFYMIBASUUBQY-UFFVCSGVSA-N
XLogP3.91
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one?
The IUPAC name of 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one (CID 89150027) is 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one.
What is the SMILES notation for 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one?
The canonical SMILES for 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one is [H]/N=c1\ccc2c(c1)oc1cc(N)cc3oc(=O)c4ccccc4c2c31.
What is the InChIKey of 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one?
The InChIKey is NDFYMIBASUUBQY-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H12N2O3/c21-10-5-6-14-15(7-10)24-16-8-11(22)9-17-19(16)18(14)12-3-1-2-4-13(12)20(23)25-17/h1-9,21H,22H2/b21-10+.
What are the key properties of 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one?
11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one has a molecular weight of 328.33 g/mol, XLogP of 3.91, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one is sourced from PubChem (CID 89150027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).