16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene

C20H17NO3 — CID 102286574

IUPAC16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene
SMILESCOc1ccc2c(c1)C(C)(C)c1nccc3cc4c(c-2c13)OCO4
InChIInChI=1S/C20H17NO3/c1-20(2)14-9-12(22-3)4-5-13(14)17-16-11(6-7-21-19(16)20)8-15-18(17)24-10-23-15/h4-9H,10H2,1-3H3
InChIKeyGLMROMLEFUHTEP-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.28
Rot. Bonds1

About 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene

16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene (PubChem CID 102286574) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene.

Molecular Properties

Compound Name16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene
PubChem CID102286574
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene
SMILESCOc1ccc2c(c1)C(C)(C)c1nccc3cc4c(c-2c13)OCO4
InChIInChI=1S/C20H17NO3/c1-20(2)14-9-12(22-3)4-5-13(14)17-16-11(6-7-21-19(16)20)8-15-18(17)24-10-23-15/h4-9H,10H2,1-3H3
InChIKeyGLMROMLEFUHTEP-UHFFFAOYSA-N
XLogP4.28
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene?
The IUPAC name of 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene (CID 102286574) is 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene.
What is the SMILES notation for 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene?
The canonical SMILES for 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene is COc1ccc2c(c1)C(C)(C)c1nccc3cc4c(c-2c13)OCO4.
What is the InChIKey of 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene?
The InChIKey is GLMROMLEFUHTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-20(2)14-9-12(22-3)4-5-13(14)17-16-11(6-7-21-19(16)20)8-15-18(17)24-10-23-15/h4-9H,10H2,1-3H3.
What are the key properties of 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene?
16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene has a molecular weight of 319.36 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-13,13-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaene is sourced from PubChem (CID 102286574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).