4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione

C16H17NO3 — CID 67911037

IUPAC4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione
SMILESCOc1ccc2c(c1)C13CCCCC1C(C(=O)N3)C2=O
InChIInChI=1S/C16H17NO3/c1-20-9-5-6-10-12(8-9)16-7-3-2-4-11(16)13(14(10)18)15(19)17-16/h5-6,8,11,13H,2-4,7H2,1H3,(H,17,19)
InChIKeyPCSQOJVASZSKIQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.02
Rot. Bonds1

About 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione

4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione (PubChem CID 67911037) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione.

Molecular Properties

Compound Name4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione
PubChem CID67911037
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione
SMILESCOc1ccc2c(c1)C13CCCCC1C(C(=O)N3)C2=O
InChIInChI=1S/C16H17NO3/c1-20-9-5-6-10-12(8-9)16-7-3-2-4-11(16)13(14(10)18)15(19)17-16/h5-6,8,11,13H,2-4,7H2,1H3,(H,17,19)
InChIKeyPCSQOJVASZSKIQ-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione?
The IUPAC name of 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione (CID 67911037) is 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione.
What is the SMILES notation for 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione?
The canonical SMILES for 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione is COc1ccc2c(c1)C13CCCCC1C(C(=O)N3)C2=O.
What is the InChIKey of 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione?
The InChIKey is PCSQOJVASZSKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-20-9-5-6-10-12(8-9)16-7-3-2-4-11(16)13(14(10)18)15(19)17-16/h5-6,8,11,13H,2-4,7H2,1H3,(H,17,19).
What are the key properties of 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione?
4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione has a molecular weight of 271.32 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-15-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-8,16-dione is sourced from PubChem (CID 67911037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).