3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one

C15H16N4O — CID 137083657

IUPAC3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
SMILESCC(C)N1Cc2nnc(=O)c3cccc4c3c2C(C1)N4
InChIInChI=1S/C15H16N4O/c1-8(2)19-6-11-14-12(7-19)17-18-15(20)9-4-3-5-10(16-11)13(9)14/h3-5,8,11,16H,6-7H2,1-2H3
InChIKeyIUXZHACYFBOBIV-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.68
Rot. Bonds1

About 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one

3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one (PubChem CID 137083657) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one.

Molecular Properties

Compound Name3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
PubChem CID137083657
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one
SMILESCC(C)N1Cc2nnc(=O)c3cccc4c3c2C(C1)N4
InChIInChI=1S/C15H16N4O/c1-8(2)19-6-11-14-12(7-19)17-18-15(20)9-4-3-5-10(16-11)13(9)14/h3-5,8,11,16H,6-7H2,1-2H3
InChIKeyIUXZHACYFBOBIV-UHFFFAOYSA-N
XLogP1.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one?
The IUPAC name of 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one (CID 137083657) is 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one.
What is the SMILES notation for 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one?
The canonical SMILES for 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one is CC(C)N1Cc2nnc(=O)c3cccc4c3c2C(C1)N4.
What is the InChIKey of 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one?
The InChIKey is IUXZHACYFBOBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-8(2)19-6-11-14-12(7-19)17-18-15(20)9-4-3-5-10(16-11)13(9)14/h3-5,8,11,16H,6-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one?
3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one has a molecular weight of 268.32 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-5(15),6,9(14),10,12-pentaen-8-one is sourced from PubChem (CID 137083657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).