3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one

C16H13N3O — CID 71306710

IUPAC3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one
SMILESNC1=NCC2c3ccccc3C(=O)c3ccccc3N12
InChIInChI=1S/C16H13N3O/c17-16-18-9-14-10-5-1-2-6-11(10)15(20)12-7-3-4-8-13(12)19(14)16/h1-8,14H,9H2,(H2,17,18)
InChIKeyZLEUIRBHHWJTHP-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.11
Rot. Bonds

About 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one

3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one (PubChem CID 71306710) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one.

Molecular Properties

Compound Name3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one
PubChem CID71306710
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one
SMILESNC1=NCC2c3ccccc3C(=O)c3ccccc3N12
InChIInChI=1S/C16H13N3O/c17-16-18-9-14-10-5-1-2-6-11(10)15(20)12-7-3-4-8-13(12)19(14)16/h1-8,14H,9H2,(H2,17,18)
InChIKeyZLEUIRBHHWJTHP-UHFFFAOYSA-N
XLogP2.11
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one?
The IUPAC name of 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one (CID 71306710) is 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one.
What is the SMILES notation for 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one?
The canonical SMILES for 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one is NC1=NCC2c3ccccc3C(=O)c3ccccc3N12.
What is the InChIKey of 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one?
The InChIKey is ZLEUIRBHHWJTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c17-16-18-9-14-10-5-1-2-6-11(10)15(20)12-7-3-4-8-13(12)19(14)16/h1-8,14H,9H2,(H2,17,18).
What are the key properties of 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one?
3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one has a molecular weight of 263.30 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one is sourced from PubChem (CID 71306710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).