16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one

C21H17N3O3 — CID 139214970

IUPAC16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one
SMILESO=C1CCC2=C1C(Cc1ccc3c(c1)OCO3)c1c(ccc3[nH]ncc13)N2
InChIInChI=1S/C21H17N3O3/c25-17-5-4-16-21(17)12(7-11-1-6-18-19(8-11)27-10-26-18)20-13-9-22-24-14(13)2-3-15(20)23-16/h1-3,6,8-9,12,23H,4-5,7,10H2,(H,22,24)
InChIKeyTUNRJGIETIZEKQ-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.66
Rot. Bonds2

About 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one

16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one (PubChem CID 139214970) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one.

Molecular Properties

Compound Name16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one
PubChem CID139214970
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one
SMILESO=C1CCC2=C1C(Cc1ccc3c(c1)OCO3)c1c(ccc3[nH]ncc13)N2
InChIInChI=1S/C21H17N3O3/c25-17-5-4-16-21(17)12(7-11-1-6-18-19(8-11)27-10-26-18)20-13-9-22-24-14(13)2-3-15(20)23-16/h1-3,6,8-9,12,23H,4-5,7,10H2,(H,22,24)
InChIKeyTUNRJGIETIZEKQ-UHFFFAOYSA-N
XLogP3.66
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one?
The IUPAC name of 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one (CID 139214970) is 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one.
What is the SMILES notation for 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one?
The canonical SMILES for 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one is O=C1CCC2=C1C(Cc1ccc3c(c1)OCO3)c1c(ccc3[nH]ncc13)N2.
What is the InChIKey of 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one?
The InChIKey is TUNRJGIETIZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-17-5-4-16-21(17)12(7-11-1-6-18-19(8-11)27-10-26-18)20-13-9-22-24-14(13)2-3-15(20)23-16/h1-3,6,8-9,12,23H,4-5,7,10H2,(H,22,24).
What are the key properties of 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one?
16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one has a molecular weight of 359.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one is sourced from PubChem (CID 139214970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).