9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one

C23H25N3O3 — CID 138585023

IUPAC9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
SMILESCOc1cc2c(=O)n(C3CCCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIInChI=1S/C23H25N3O3/c1-28-19-11-16-17(12-20(19)29-2)23(27)26(14-7-5-3-4-6-8-14)21-15-9-10-24-22(15)25-13-18(16)21/h9-14H,3-8H2,1-2H3,(H,24,25)
InChIKeyZWRZDGRGEBEZTR-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.94
Rot. Bonds3

About 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one

9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one (PubChem CID 138585023) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one.

Molecular Properties

Compound Name9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
PubChem CID138585023
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
SMILESCOc1cc2c(=O)n(C3CCCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIInChI=1S/C23H25N3O3/c1-28-19-11-16-17(12-20(19)29-2)23(27)26(14-7-5-3-4-6-8-14)21-15-9-10-24-22(15)25-13-18(16)21/h9-14H,3-8H2,1-2H3,(H,24,25)
InChIKeyZWRZDGRGEBEZTR-UHFFFAOYSA-N
XLogP4.94
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one?
The IUPAC name of 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one (CID 138585023) is 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one.
What is the SMILES notation for 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one?
The canonical SMILES for 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one is COc1cc2c(=O)n(C3CCCCCC3)c3c4cc[nH]c4ncc3c2cc1OC.
What is the InChIKey of 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one?
The InChIKey is ZWRZDGRGEBEZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-28-19-11-16-17(12-20(19)29-2)23(27)26(14-7-5-3-4-6-8-14)21-15-9-10-24-22(15)25-13-18(16)21/h9-14H,3-8H2,1-2H3,(H,24,25).
What are the key properties of 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one?
9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one has a molecular weight of 391.47 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cycloheptyl-4,5-dimethoxy-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one is sourced from PubChem (CID 138585023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).