6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione

C17H13NO3 — CID 102057257

IUPAC6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione
SMILESCN1CCc2cccc3c4c(cc1c23)C(O)=CC(=O)C4=O
InChIInChI=1S/C17H13NO3/c1-18-6-5-9-3-2-4-10-15(9)12(18)7-11-13(19)8-14(20)17(21)16(10)11/h2-4,7-8,19H,5-6H2,1H3
InChIKeyAXNFTZZNUAGMDP-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.50
Rot. Bonds

About 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione

6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione (PubChem CID 102057257) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione.

Molecular Properties

Compound Name6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione
PubChem CID102057257
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione
SMILESCN1CCc2cccc3c4c(cc1c23)C(O)=CC(=O)C4=O
InChIInChI=1S/C17H13NO3/c1-18-6-5-9-3-2-4-10-15(9)12(18)7-11-13(19)8-14(20)17(21)16(10)11/h2-4,7-8,19H,5-6H2,1H3
InChIKeyAXNFTZZNUAGMDP-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione?
The IUPAC name of 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione (CID 102057257) is 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione.
What is the SMILES notation for 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione?
The canonical SMILES for 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione is CN1CCc2cccc3c4c(cc1c23)C(O)=CC(=O)C4=O.
What is the InChIKey of 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione?
The InChIKey is AXNFTZZNUAGMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-18-6-5-9-3-2-4-10-15(9)12(18)7-11-13(19)8-14(20)17(21)16(10)11/h2-4,7-8,19H,5-6H2,1H3.
What are the key properties of 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione?
6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione has a molecular weight of 279.30 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,8,13(17),14-hexaene-3,4-dione is sourced from PubChem (CID 102057257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).