(18-methoxy-13-oxo-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-octaen-17-yl) acetate

C20H13NO6 — CID 10784918

IUPAC(18-methoxy-13-oxo-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-octaen-17-yl) acetate
SMILESCOc1c(OC(C)=O)ccc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3
InChIInChI=1S/C20H13NO6/c1-9(22)27-12-4-3-11-15(19(12)24-2)16-14-10(5-6-21-17(14)18(11)23)7-13-20(16)26-8-25-13/h3-7H,8H2,1-2H3
InChIKeySFLHEIDFQSTVBT-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.11
Rot. Bonds2

About (18-methoxy-13-oxo-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-octaen-17-yl) acetate

(18-methoxy-13-oxo-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-octaen-17-yl) acetate (PubChem CID 10784918) has the molecular formula C20H13NO6 and a molecular weight of 363.33 g/mol. Its IUPAC name is (18-methoxy-13-oxo-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-octaen-17-yl) acetate.

Molecular Properties

Compound Name(18-methoxy-13-oxo-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-octaen-17-yl) acetate
PubChem CID10784918
Molecular FormulaC20H13NO6
Molecular Weight363.33 g/mol
Exact Mass363.07
IUPAC Name(18-methoxy-13-oxo-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-octaen-17-yl) acetate
SMILESCOc1c(OC(C)=O)ccc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3
InChIInChI=1S/C20H13NO6/c1-9(22)27-12-4-3-11-15(19(12)24-2)16-14-10(5-6-21-17(14)18(11)23)7-13-20(16)26-8-25-13/h3-7H,8H2,1-2H3
InChIKeySFLHEIDFQSTVBT-UHFFFAOYSA-N
XLogP3.11
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (18-methoxy-13-oxo-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-octaen-17-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18-methoxy-13-oxo-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-octaen-17-yl) acetate?
The IUPAC name of (18-methoxy-13-oxo-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-octaen-17-yl) acetate (CID 10784918) is (18-methoxy-13-oxo-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-octaen-17-yl) acetate.
What is the SMILES notation for (18-methoxy-13-oxo-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-octaen-17-yl) acetate?
The canonical SMILES for (18-methoxy-13-oxo-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-octaen-17-yl) acetate is COc1c(OC(C)=O)ccc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3.
What is the InChIKey of (18-methoxy-13-oxo-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-octaen-17-yl) acetate?
The InChIKey is SFLHEIDFQSTVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO6/c1-9(22)27-12-4-3-11-15(19(12)24-2)16-14-10(5-6-21-17(14)18(11)23)7-13-20(16)26-8-25-13/h3-7H,8H2,1-2H3.
What are the key properties of (18-methoxy-13-oxo-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-octaen-17-yl) acetate?
(18-methoxy-13-oxo-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-octaen-17-yl) acetate has a molecular weight of 363.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (18-methoxy-13-oxo-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-octaen-17-yl) acetate is sourced from PubChem (CID 10784918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).