6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

C16H11NO4 — CID 86129027

IUPAC6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
SMILESCOc1c(O)cc2c3c(cc4c(O)cccc4c13)NC2=O
InChIInChI=1S/C16H11NO4/c1-21-15-12(19)6-9-13-10(17-16(9)20)5-8-7(14(13)15)3-2-4-11(8)18/h2-6,18-19H,1H3,(H,17,20)
InChIKeyWUNSWKSWDUMDTB-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.98
Rot. Bonds1

About 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one (PubChem CID 86129027) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one.

Molecular Properties

Compound Name6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
PubChem CID86129027
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
SMILESCOc1c(O)cc2c3c(cc4c(O)cccc4c13)NC2=O
InChIInChI=1S/C16H11NO4/c1-21-15-12(19)6-9-13-10(17-16(9)20)5-8-7(14(13)15)3-2-4-11(8)18/h2-6,18-19H,1H3,(H,17,20)
InChIKeyWUNSWKSWDUMDTB-UHFFFAOYSA-N
XLogP2.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The IUPAC name of 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one (CID 86129027) is 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one.
What is the SMILES notation for 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The canonical SMILES for 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one is COc1c(O)cc2c3c(cc4c(O)cccc4c13)NC2=O.
What is the InChIKey of 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The InChIKey is WUNSWKSWDUMDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-21-15-12(19)6-9-13-10(17-16(9)20)5-8-7(14(13)15)3-2-4-11(8)18/h2-6,18-19H,1H3,(H,17,20).
What are the key properties of 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one has a molecular weight of 281.27 g/mol, XLogP of 2.98, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one is sourced from PubChem (CID 86129027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).