13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine

C13H9N3O2 — CID 134266746

IUPAC13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine
SMILESCC1=Nc2ccc3c4c(ccc(c24)O1)N=C(N)O3
InChIInChI=1S/C13H9N3O2/c1-6-15-7-2-5-10-12-8(16-13(14)18-10)3-4-9(17-6)11(7)12/h2-5H,1H3,(H2,14,16)
InChIKeyQNBWNDIERYLSIO-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.62
Rot. Bonds

About 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine

13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine (PubChem CID 134266746) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine.

Molecular Properties

Compound Name13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine
PubChem CID134266746
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine
SMILESCC1=Nc2ccc3c4c(ccc(c24)O1)N=C(N)O3
InChIInChI=1S/C13H9N3O2/c1-6-15-7-2-5-10-12-8(16-13(14)18-10)3-4-9(17-6)11(7)12/h2-5H,1H3,(H2,14,16)
InChIKeyQNBWNDIERYLSIO-UHFFFAOYSA-N
XLogP2.62
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine?
The IUPAC name of 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine (CID 134266746) is 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine.
What is the SMILES notation for 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine?
The canonical SMILES for 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine is CC1=Nc2ccc3c4c(ccc(c24)O1)N=C(N)O3.
What is the InChIKey of 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine?
The InChIKey is QNBWNDIERYLSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c1-6-15-7-2-5-10-12-8(16-13(14)18-10)3-4-9(17-6)11(7)12/h2-5H,1H3,(H2,14,16).
What are the key properties of 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine?
13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine has a molecular weight of 239.23 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaen-6-amine is sourced from PubChem (CID 134266746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).