(4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate

C17H12N2O4 — CID 24982172

IUPAC(4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate
SMILESCOc1c(OC(C)=O)c(=O)n2c3ccccc3c3ccnc1c32
InChIInChI=1S/C17H12N2O4/c1-9(20)23-16-15(22-2)13-14-11(7-8-18-13)10-5-3-4-6-12(10)19(14)17(16)21/h3-8H,1-2H3
InChIKeyYYGWINQHPKCLEF-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.37
Rot. Bonds2

About (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate

(4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate (PubChem CID 24982172) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate.

Molecular Properties

Compound Name(4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate
PubChem CID24982172
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate
SMILESCOc1c(OC(C)=O)c(=O)n2c3ccccc3c3ccnc1c32
InChIInChI=1S/C17H12N2O4/c1-9(20)23-16-15(22-2)13-14-11(7-8-18-13)10-5-3-4-6-12(10)19(14)17(16)21/h3-8H,1-2H3
InChIKeyYYGWINQHPKCLEF-UHFFFAOYSA-N
XLogP2.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate?
The IUPAC name of (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate (CID 24982172) is (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate.
What is the SMILES notation for (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate?
The canonical SMILES for (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate is COc1c(OC(C)=O)c(=O)n2c3ccccc3c3ccnc1c32.
What is the InChIKey of (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate?
The InChIKey is YYGWINQHPKCLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-9(20)23-16-15(22-2)13-14-11(7-8-18-13)10-5-3-4-6-12(10)19(14)17(16)21/h3-8H,1-2H3.
What are the key properties of (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate?
(4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate has a molecular weight of 308.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-3-yl) acetate is sourced from PubChem (CID 24982172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).