13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one

C18H15NO4 — CID 10881419

IUPAC13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
SMILESCOc1c(OC)c(OC)c2c3c(cc4ccccc42)NC(=O)c13
InChIInChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20)
InChIKeyGYYIMUXZCUHECT-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.58
Rot. Bonds3

About 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one

13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one (PubChem CID 10881419) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one.

Molecular Properties

Compound Name13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
PubChem CID10881419
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
SMILESCOc1c(OC)c(OC)c2c3c(cc4ccccc42)NC(=O)c13
InChIInChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20)
InChIKeyGYYIMUXZCUHECT-UHFFFAOYSA-N
XLogP3.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
The IUPAC name of 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one (CID 10881419) is 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one.
What is the SMILES notation for 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
The canonical SMILES for 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one is COc1c(OC)c(OC)c2c3c(cc4ccccc42)NC(=O)c13.
What is the InChIKey of 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
The InChIKey is GYYIMUXZCUHECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20).
What are the key properties of 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one has a molecular weight of 309.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one is sourced from PubChem (CID 10881419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).