8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one

C20H13NO5 — CID 101002428

IUPAC8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one
SMILESO=C1CCc2nc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4
InChIInChI=1S/C20H13NO5/c22-14-3-2-12-20(14)19(10-1-4-15-16(5-10)24-8-23-15)11-6-17-18(26-9-25-17)7-13(11)21-12/h1,4-7H,2-3,8-9H2
InChIKeyJRUVEWPXSOORLW-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.49
Rot. Bonds1

About 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one

8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one (PubChem CID 101002428) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one
PubChem CID101002428
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one
SMILESO=C1CCc2nc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4
InChIInChI=1S/C20H13NO5/c22-14-3-2-12-20(14)19(10-1-4-15-16(5-10)24-8-23-15)11-6-17-18(26-9-25-17)7-13(11)21-12/h1,4-7H,2-3,8-9H2
InChIKeyJRUVEWPXSOORLW-UHFFFAOYSA-N
XLogP3.49
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one (CID 101002428) is 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one is O=C1CCc2nc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one?
The InChIKey is JRUVEWPXSOORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5/c22-14-3-2-12-20(14)19(10-1-4-15-16(5-10)24-8-23-15)11-6-17-18(26-9-25-17)7-13(11)21-12/h1,4-7H,2-3,8-9H2.
What are the key properties of 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one?
8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one has a molecular weight of 347.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)-12,14-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,7,9,11(15)-pentaen-6-one is sourced from PubChem (CID 101002428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).